[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate

C34H59NO8 — CID 71194896

IUPAC[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate
SMILESCC/C=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\C(O)CC1OC(=O)C(C)[C@@H](OC)[C@H]1C
InChIInChI=1S/C34H59NO8/c1-11-12-13-21(4)31(43-34(35)40)25(8)30(38)23(6)17-19(2)16-22(5)29(37)20(3)14-15-27(36)18-28-24(7)32(41-10)26(9)33(39)42-28/h12-16,20-32,36-38H,11,17-18H2,1-10H3,(H2,35,40)/b13-12-,15-14-,19-16-/t20?,21?,22-,23-,24-,25-,26?,27?,28?,29-,30+,31-,32-/m0/s1
InChIKeyILSRKIRMLBXJLS-ILXUBKPESA-N
MW609.85 g/mol
LogP5.18
Rot. Bonds17

About [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate

[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate (PubChem CID 71194896) has the molecular formula C34H59NO8 and a molecular weight of 609.85 g/mol. Its IUPAC name is [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate.

Molecular Properties

Compound Name[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate
PubChem CID71194896
Molecular FormulaC34H59NO8
Molecular Weight609.85 g/mol
Exact Mass609.42
IUPAC Name[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate
SMILESCC/C=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\C(O)CC1OC(=O)C(C)[C@@H](OC)[C@H]1C
InChIInChI=1S/C34H59NO8/c1-11-12-13-21(4)31(43-34(35)40)25(8)30(38)23(6)17-19(2)16-22(5)29(37)20(3)14-15-27(36)18-28-24(7)32(41-10)26(9)33(39)42-28/h12-16,20-32,36-38H,11,17-18H2,1-10H3,(H2,35,40)/b13-12-,15-14-,19-16-/t20?,21?,22-,23-,24-,25-,26?,27?,28?,29-,30+,31-,32-/m0/s1
InChIKeyILSRKIRMLBXJLS-ILXUBKPESA-N
XLogP5.18
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate?
The IUPAC name of [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate (CID 71194896) is [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate.
What is the SMILES notation for [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate?
The canonical SMILES for [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate is CC/C=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\C(O)CC1OC(=O)C(C)[C@@H](OC)[C@H]1C.
What is the InChIKey of [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate?
The InChIKey is ILSRKIRMLBXJLS-ILXUBKPESA-N. The full InChI is InChI=1S/C34H59NO8/c1-11-12-13-21(4)31(43-34(35)40)25(8)30(38)23(6)17-19(2)16-22(5)29(37)20(3)14-15-27(36)18-28-24(7)32(41-10)26(9)33(39)42-28/h12-16,20-32,36-38H,11,17-18H2,1-10H3,(H2,35,40)/b13-12-,15-14-,19-16-/t20?,21?,22-,23-,24-,25-,26?,27?,28?,29-,30+,31-,32-/m0/s1.
What are the key properties of [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate?
[(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate has a molecular weight of 609.85 g/mol, XLogP of 5.18, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6S,7S,8R,9S,11Z,13S,14S,16Z)-8,14,18-trihydroxy-19-[(3S,4S)-4-methoxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-3,11,16-trien-6-yl] carbamate is sourced from PubChem (CID 71194896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).