1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C27H38O2 — CID 56981985

About 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 56981985) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 56981985
• Molecular Formula: C27H38O2
• Molecular Weight: 394.60 g/mol
• Exact Mass: 394.29
• IUPAC Name: 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(c5cccc(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H38O2/c1-17(28)23-9-10-24-22-8-7-20-15-19(18-5-4-6-21(29)16-18)11-13-26(20,2)25(22)12-14-27(23,24)3/h4-6,16,19-20,22-25,29H,7-15H2,1-3H3/t19?,20?,22-,23+,24-,25-,26-,27+/m0/s1
• InChIKey: FOVDVPVNWFIROA-KMTATFCUSA-N
• XLogP: 6.72
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.60
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 56981985) is 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(c5cccc(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is FOVDVPVNWFIROA-KMTATFCUSA-N. The full InChI is InChI=1S/C27H38O2/c1-17(28)23-9-10-24-22-8-7-20-15-19(18-5-4-6-21(29)16-18)11-13-26(20,2)25(22)12-14-27(23,24)3/h4-6,16,19-20,22-25,29H,7-15H2,1-3H3/t19?,20?,22-,23+,24-,25-,26-,27+/m0/s1.

What are the key properties of 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 394.60 g/mol, XLogP of 6.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 56981985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).