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Discodermin D

Also known as Discodermin A, 4-D-valine-5-L-valine

CAS 96156-13-7Formula C75H112N20O22SMolar mass 1,677.91 g/mol
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Discodermin D chemical structure, C75H112N20O22S, CAS 96156-13-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
96156-13-7
Formula
C75H112N20O22S
Molar mass
1,677.91 g/mol
HS code
293499
Category
Peptides

What is Discodermin D?

Plain description, key identifiers and synonyms

Discodermin D is a chemical substance with the molecular formula C75H112N20O22S and a molar mass of 1,677.91 g/mol. Its CAS registry number is 96156-13-7. The IUPAC name is 3-[[9-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-6-(1-hydroxyethyl)-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-[[9-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-6-(1-hydroxyethyl)-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid
CAS number
96156-13-7
Molecular formula
C75H112N20O22S
InChIKey
AJJPHVZDAVMGBX-UHFFFAOYSA-N
InChI
InChI=1S/C75H112N20O22S/c1-37(2)29-48-64(103)84-50(32-56(77)99)66(105)91-60(41(8)97)73(112)93(10)34-57(100)117-42(9)61(74(113)94(11)53(68(107)85-48)25-26-55(76)98)92-67(106)52(35-118(114,115)116)88-63(102)47(23-17-27-80-75(78)79)83-65(104)49(31-44-33-81-46-22-16-15-21-45(44)46)86-70(109)58(38(3)4)90-71(110)59(39(5)6)89-69(108)54-24-18-28-95(54)72(111)51(30-43-19-13-12-14-20-43)87-62(101)40(7)82-36-96/h12-16,19-22,33,36-42,47-54,58-61,81,97H,17-18,23-32,34-35H2,1-11H3,(H2,76,98)(H2,77,99)(H,82,96)(H,83,104)(H,84,103)(H,85,107)(H,86,109)(H,87,101)(H,88,102)(H,89,108)(H,90,110)(H,91,105)(H,92,106)(H4,78,79,80)(H,114,115,116)
SMILES (canonical and isomeric)
CC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(CC(=O)O1)C)C(C)O)CC(=O)N)CC(C)C)CCC(=O)N)C)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C4CCCN4C(=O)C(CC5=CC=CC=C5)NC(=O)C(C)NC=O

Synonyms

  • Discodermin A, 4-D-valine-5-L-valine

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
1,677.91 g/molcalc.
Exact mass
1,676.7981 Dacalc.
LogP (octanol/water)
-6.02calc.
Topological polar surface area
648.3 Ųcalc.
Hydrogen bond donors
18calc.
Hydrogen bond acceptors
22calc.
Rotatable bonds
37calc.
Heavy atoms
118calc.
Rings
5calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.57calc.
Formal charge
0calc.
Stereocentres
15calc.
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=C1CNC(=O)CNC(=O)CNC(=O)C(NC(=O)CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)CCc2ccccc2)COC(=O)CNC(=O)CN1

O=C1CNC(=O)CNC(=O)CNC(=O)C(NC(=O)CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)CCc2ccccc2)COC(=O)CNC(=O)CN1

5 rings, 73 atoms.

3 other chemicals share 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.

Discodermin D suppliers

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Discodermin D price

Indicative price range per kg from live supplier offers

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

Frequently asked questions

Quick answers about Discodermin D, based on the data on this page

What is Discodermin D?

Discodermin D is a chemical substance with the molecular formula C75H112N20O22S and a molar mass of 1,677.91 g/mol. Its CAS registry number is 96156-13-7.

What is the CAS number of Discodermin D?

The CAS registry number of Discodermin D is 96156-13-7.

What is the molecular formula and weight of Discodermin D?

The molecular formula of Discodermin D is C75H112N20O22S and its molar mass is 1,677.91 g/mol.

Is Discodermin D hazardous?

No GHS hazard classification for Discodermin D 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 Discodermin D?

Discodermin D 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 Discodermin D?

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

What is the price of Discodermin D?

Suppliers quote Discodermin D 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

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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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