CompoundList
Sign in
Heterocyclic building blocks

Orb3023975

CAS 61994-74-9Formula C43H62N2O12Molar mass 798.97 g/mol
Get quotes Safety data
Orb3023975 chemical structure, C43H62N2O12, CAS 61994-74-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
61994-74-9
Formula
C43H62N2O12
Molar mass
798.97 g/mol
HS code
293499
Category
Heterocyclic building blocks

What is Orb3023975?

Plain description, key identifiers and synonyms

Orb3023975 is a chemical substance with the molecular formula C43H62N2O12 and a molar mass of 798.97 g/mol. Its CAS registry number is 61994-74-9. The IUPAC name is (2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-5-[(1E,3E,5E)-7-(2,4-dioxopiperidin-3-ylidene)-7-hydroxy-6-methylhepta-1,3,5-trienyl]-3,4-dihydroxyoxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]butanamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-5-[(1E,3E,5E)-7-(2,4-dioxopiperidin-3-ylidene)-7-hydroxy-6-methylhepta-1,3,5-trienyl]-3,4-dihydroxyoxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]butanamide
CAS number
61994-74-9
Molecular formula
C43H62N2O12
InChIKey
ATKFZHHCPMJIBV-WPJPKPNJSA-N
InChI
InChI=1S/C43H62N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-21,27-28,30-31,34-39,47-51,54H,10,22-24H2,1-8H3,(H,44,52)(H,45,53)/b11-9-,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+,33-32?/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1
Canonical SMILES
CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C2OC(C=CC=CC=C(C)C(O)=C3C(=O)CCNC3=O)C(O)C2O)C(O)C(O)C1(C)C
Isomeric SMILES
CC[C@H](C(=O)NC/C=C/C=C(\C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(\C)/C(=C2C(=O)CCNC2=O)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=C\C)(C)C)O)O)O

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
798.97 g/molcalc.
Exact mass
798.4303 Dacalc.
LogP (octanol/water)
2.7calc.
Topological polar surface area
224.3 Ųcalc.
Hydrogen bond donors
8calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
16calc.
Heavy atoms
57calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.56calc.
Formal charge
0calc.
Stereocentres
11calc.
Lipinski rule of five
Fails (3 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=C(CC1CCCCO1)NCC=CC=CCCC1CCC(C=CC=CC=CC=C2C(=O)CCNC2=O)O1

O=C(CC1CCCCO1)NCC=CC=CCCC1CCC(C=CC=CC=CC=C2C(=O)CCNC2=O)O1

3 rings, 37 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

Orb3023975 suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

Post one free request and suppliers who make or trade Orb3023975 can send you quotes. Your contact details stay private until you accept a quote.

Request quotesSell this chemical

Orb3023975 price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

Uses and applications

What the substance is used for, by industry and function

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 Orb3023975 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 Orb3023975 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3023975, based on the data on this page

What is Orb3023975?

Orb3023975 is a chemical substance with the molecular formula C43H62N2O12 and a molar mass of 798.97 g/mol. Its CAS registry number is 61994-74-9.

What is the CAS number of Orb3023975?

The CAS registry number of Orb3023975 is 61994-74-9.

What is the molecular formula and weight of Orb3023975?

The molecular formula of Orb3023975 is C43H62N2O12 and its molar mass is 798.97 g/mol.

What is Orb3023975 used for?

Known uses and roles of Orb3023975 include building blocks in research and laboratory.

Is Orb3023975 hazardous?

No GHS hazard classification for Orb3023975 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Orb3023975?

Orb3023975 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 Orb3023975?

Post a free request on CompoundList and suppliers of Orb3023975 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3023975?

Suppliers quote Orb3023975 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Orb3023975

Get quotes for Orb3023975

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Orb3023975
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Orb3023975 with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/orb3023975-61994-74-9" title="Orb3023975 structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Heterocyclic building blocks or HS code 293499

Price on request
Free quotes, contact stays private
Get quotes