3-[[(9Z,19Z,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]propanoic acid
Basic information
- CAS
13724-89-5- Standard SMILES
COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(O)c(c(SCCC(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C- InChIKey
IMCDMAFLFGMNHV-GNDKQMTQSA-N- Molecular formula
- C40H51NO14S
- Average molar mass
- 801.9 g/mol
- Monoisotopic mass
- 801.30302647
Names & identifiers
- Preferred name
- 3-[[(9Z,19Z,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]propanoic acid
- IUPAC
- 3-[[(9Z,19Z,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]propanoic acid
Names & synonyms
NSC14561013724-89-5DTXSID60426020NSC-1456103-{[(12Z,14Z,24Z)-21-(Acetyloxy)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-8-yl]sulfanyl}propanoic acid
Database identifiers
- CAS
13724-89-5- PubChem CID
- 6916293
- DTXSID
DTXSID60426020
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 264 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 7
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,520
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Compound notes
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