[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate

C32H45NO6 — CID 89209805

IUPAC[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate
SMILESCC/C=C\C[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)C(C)/C=C\c1ccc2ccc(=O)oc2c1
InChIInChI=1S/C32H45NO6/c1-7-8-9-10-27(39-32(33)37)24(6)31(36)23(5)18-20(2)17-22(4)30(35)21(3)11-12-25-13-14-26-15-16-29(34)38-28(26)19-25/h8-9,11-17,19,21-24,27,30-31,35-36H,7,10,18H2,1-6H3,(H2,33,37)/b9-8-,12-11-,20-17-/t21?,22-,23-,24+,27-,30-,31+/m0/s1
InChIKeyPTKPCZCXLOSLMV-ASMHKGIQSA-N
MW539.71 g/mol
LogP6.23
Rot. Bonds14

About [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate

[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate (PubChem CID 89209805) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate.

Molecular Properties

Compound Name[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate
PubChem CID89209805
Molecular FormulaC32H45NO6
Molecular Weight539.71 g/mol
Exact Mass539.32
IUPAC Name[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate
SMILESCC/C=C\C[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)C(C)/C=C\c1ccc2ccc(=O)oc2c1
InChIInChI=1S/C32H45NO6/c1-7-8-9-10-27(39-32(33)37)24(6)31(36)23(5)18-20(2)17-22(4)30(35)21(3)11-12-25-13-14-26-15-16-29(34)38-28(26)19-25/h8-9,11-17,19,21-24,27,30-31,35-36H,7,10,18H2,1-6H3,(H2,33,37)/b9-8-,12-11-,20-17-/t21?,22-,23-,24+,27-,30-,31+/m0/s1
InChIKeyPTKPCZCXLOSLMV-ASMHKGIQSA-N
XLogP6.23
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate?
The IUPAC name of [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate (CID 89209805) is [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate.
What is the SMILES notation for [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate?
The canonical SMILES for [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate is CC/C=C\C[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)C(C)/C=C\c1ccc2ccc(=O)oc2c1.
What is the InChIKey of [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate?
The InChIKey is PTKPCZCXLOSLMV-ASMHKGIQSA-N. The full InChI is InChI=1S/C32H45NO6/c1-7-8-9-10-27(39-32(33)37)24(6)31(36)23(5)18-20(2)17-22(4)30(35)21(3)11-12-25-13-14-26-15-16-29(34)38-28(26)19-25/h8-9,11-17,19,21-24,27,30-31,35-36H,7,10,18H2,1-6H3,(H2,33,37)/b9-8-,12-11-,20-17-/t21?,22-,23-,24+,27-,30-,31+/m0/s1.
What are the key properties of [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate?
[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate has a molecular weight of 539.71 g/mol, XLogP of 6.23, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14-dihydroxy-7,9,11,13,15-pentamethyl-17-(2-oxochromen-7-yl)heptadeca-3,11,16-trien-6-yl] carbamate is sourced from PubChem (CID 89209805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).