(8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H36O5 — CID 144902583

About (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 144902583) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 144902583
• Molecular Formula: C30H36O5
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.26
• IUPAC Name: (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#CC1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3cc(OC)c(OC)c(OC)c3)CC21C
• InChI: InChI=1S/C30H36O5/c1-6-12-30(32)13-11-24-22-9-7-18-14-20(31)8-10-21(18)27(22)23(17-29(24,30)2)19-15-25(33-3)28(35-5)26(16-19)34-4/h14-16,22-24,32H,7-11,13,17H2,1-5H3/t22-,23?,24?,29?,30?/m0/s1
• InChIKey: BGFDDYFXQASQNH-NVLGGLEBSA-N
• XLogP: 5.37
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 144902583) is (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#CC1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3cc(OC)c(OC)c(OC)c3)CC21C.

What is the InChIKey of (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is BGFDDYFXQASQNH-NVLGGLEBSA-N. The full InChI is InChI=1S/C30H36O5/c1-6-12-30(32)13-11-24-22-9-7-18-14-20(31)8-10-21(18)27(22)23(17-29(24,30)2)19-15-25(33-3)28(35-5)26(16-19)34-4/h14-16,22-24,32H,7-11,13,17H2,1-5H3/t22-,23?,24?,29?,30?/m0/s1.

What are the key properties of (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 476.61 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 144902583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).