(8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C34H38O2 — CID 90856822

About (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 90856822) has the molecular formula C34H38O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 90856822
• Molecular Formula: C34H38O2
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.29
• IUPAC Name: (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: C=CC1C[C@]2(C)C(OCc3ccccc3)CC[C@H]2[C@@H]2CCc3cc(OCc4ccccc4)ccc3[C@@H]12
• InChI: InChI=1S/C34H38O2/c1-3-26-21-34(2)31(18-19-32(34)36-23-25-12-8-5-9-13-25)30-16-14-27-20-28(15-17-29(27)33(26)30)35-22-24-10-6-4-7-11-24/h3-13,15,17,20,26,30-33H,1,14,16,18-19,21-23H2,2H3/t26?,30-,31-,32?,33+,34-/m0/s1
• InChIKey: KZEPUKMYUDWBKA-XDDNEHCPSA-N
• XLogP: 8.12
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.68
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 90856822) is (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=CC1C[C@]2(C)C(OCc3ccccc3)CC[C@H]2[C@@H]2CCc3cc(OCc4ccccc4)ccc3[C@@H]12.

What is the InChIKey of (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is KZEPUKMYUDWBKA-XDDNEHCPSA-N. The full InChI is InChI=1S/C34H38O2/c1-3-26-21-34(2)31(18-19-32(34)36-23-25-12-8-5-9-13-25)30-16-14-27-20-28(15-17-29(27)33(26)30)35-22-24-10-6-4-7-11-24/h3-13,15,17,20,26,30-33H,1,14,16,18-19,21-23H2,2H3/t26?,30-,31-,32?,33+,34-/m0/s1.

What are the key properties of (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

(8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 478.68 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 90856822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).