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Heterocyclic compounds

Orb1691404

Formula C62H84N12O17Molar mass 1,269.42 g/molEC 242-636-3
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Serious health hazard
Get quotes Safety data
Orb1691404 chemical structure, C62H84N12O17
2D chemical structure

Key facts

What buyers check first

All properties
Formula
C62H84N12O17
Molar mass
1,269.42 g/mol
EC number
242-636-3
HS code
293499
Category
Heterocyclic compounds

What is Orb1691404?

Plain description, key identifiers and synonyms

Orb1691404 is a chemical substance with the molecular formula C62H84N12O17 and a molar mass of 1,269.42 g/mol. The IUPAC name is 2-amino-4,6-dimethyl-3-oxo-1-N-[(6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-amino-4,6-dimethyl-3-oxo-1-N-[(6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
EC number
242-636-3
Molecular formula
C62H84N12O17
InChIKey
GQZJMUMSSGCVFS-IIODIMJZSA-N
InChI
InChI=1S/C62H84N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,36-37,42-45,48-49H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)/t32-,33-,36+,37+,42?,43?,44+,45+,48+,49+/m1/s1
Canonical SMILES
Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CC(=O)CC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O
Isomeric SMILES
C[C@@H]1[C@@H](C(=O)NC(C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CC(=O)CN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
1,269.42 g/molcalc.
Exact mass
1,268.6077 Dacalc.
LogP (octanol/water)
-0.1calc.
Topological polar surface area
377.1 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
19calc.
Rotatable bonds
8calc.
Heavy atoms
91calc.
Rings
7calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.6calc.
Formal charge
0calc.
Stereocentres
10calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CC2C(=O)NCC(=O)NCC(=O)OCC(NC(=O)c3cc(=O)cc4oc5cccc(C(=O)NC6COC(=O)CNC(=O)CNC(=O)C7CCCN7C(=O)CNC6=O)c5nc3-4)C(=O)NCC(=O)N2C1

O=C1CC2C(=O)NCC(=O)NCC(=O)OCC(NC(=O)c3cc(=O)cc4oc5cccc(C(=O)NC6COC(=O)CNC(=O)CNC(=O)C7CCCN7C(=O)CNC6=O)c5nc3-4)C(=O)NCC(=O)N2C1

7 rings, 70 atoms.

10 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H300Fatal if swallowed.
  • H310Fatal in contact with skin.
  • H330Fatal if inhaled.
  • H361Suspected of damaging fertility or the unborn child.
Precautionary statements (20)
  • P203Obtain, read and follow all safety instructions before use.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P316Get emergency medical help immediately.
  • P318If exposed or concerned, get medical advice.
  • P320Specific treatment is urgent (see supplemental first aid instructions on the label).
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Orb1691404 suppliers

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Orb1691404 price

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Orb1691404 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb1691404 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1691404, based on the data on this page

What is Orb1691404?

Orb1691404 is a chemical substance with the molecular formula C62H84N12O17 and a molar mass of 1,269.42 g/mol.

What is the molecular formula and weight of Orb1691404?

The molecular formula of Orb1691404 is C62H84N12O17 and its molar mass is 1,269.42 g/mol.

Is Orb1691404 hazardous?

Orb1691404 carries the GHS signal word "Danger". Main hazards: fatal if swallowed, fatal in contact with skin, fatal if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Orb1691404?

Orb1691404 is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb1691404?

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What is the price of Orb1691404?

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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