[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate

C32H49NO5 — CID 10346838

About [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (PubChem CID 10346838) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate.

Molecular Properties

• Compound Name: [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
• PubChem CID: 10346838
• Molecular Formula: C32H49NO5
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.36
• IUPAC Name: [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
• SMILES: C=C/C=C\[C@H](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@@H](C)/C=C\[C@@H](O)Cc1ccccc1
• InChI: InChI=1S/C32H49NO5/c1-8-9-13-23(4)31(38-32(33)37)26(7)30(36)25(6)19-21(2)18-24(5)29(35)22(3)16-17-28(34)20-27-14-11-10-12-15-27/h8-18,22-26,28-31,34-36H,1,19-20H2,2-7H3,(H2,33,37)/b13-9-,17-16-,21-18-/t22-,23-,24-,25-,26-,28+,29-,30+,31-/m0/s1
• InChIKey: MCHGOJWKMMAGDK-UKPGXAFHSA-N
• XLogP: 5.59
• TPSA: 113.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?

The IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 10346838) is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate.

What is the SMILES notation for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?

The canonical SMILES for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate is C=C/C=C\[C@H](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@@H](C)/C=C\[C@@H](O)Cc1ccccc1.

What is the InChIKey of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?

The InChIKey is MCHGOJWKMMAGDK-UKPGXAFHSA-N. The full InChI is InChI=1S/C32H49NO5/c1-8-9-13-23(4)31(38-32(33)37)26(7)30(36)25(6)19-21(2)18-24(5)29(35)22(3)16-17-28(34)20-27-14-11-10-12-15-27/h8-18,22-26,28-31,34-36H,1,19-20H2,2-7H3,(H2,33,37)/b13-9-,17-16-,21-18-/t22-,23-,24-,25-,26-,28+,29-,30+,31-/m0/s1.

What are the key properties of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 527.75 g/mol, XLogP of 5.59, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 10346838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).