(13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone

C125H166O11 — CID 159086397

About (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone

(13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 159086397) has the molecular formula C125H166O11 and a molecular weight of 1844.69 g/mol. Its IUPAC name is (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 159086397
• Molecular Formula: C125H166O11
• Molecular Weight: 1844.69 g/mol
• Exact Mass: 1843.24
• IUPAC Name: (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)C1CCC2C3CCc4cc(C)ccc4C3=CC[C@]12C.CC(=O)C1CCC2C3CCc4cc(C)ccc4C3C(=O)C[C@]12C.CC(=O)C1CCC2C3CCc4cc(O)ccc4C3=CC[C@]12C.Cc1ccc2c(c1)CCC1C2[C@@H](O)C[C@]2(C)C(C(C)O)CCC12.Cc1ccc2c(c1)CCC1C2[C@H](O)C[C@]2(C)C(C(C)O)CCC12.Cc1ccc2c(c1)CCC1C2[C@H](O)C[C@]2(C)C(C(C)O)CCC12
• InChI: InChI=1S/3C21H30O2.C21H26O2.C21H26O.C20H24O2/c4*1-12-4-6-15-14(10-12)5-7-16-18-9-8-17(13(2)22)21(18,3)11-19(23)20(15)16;1-13-4-6-16-15(12-13)5-7-18-17(16)10-11-21(3)19(14(2)22)8-9-20(18)21;1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h3*4,6,10,13,16-20,22-23H,5,7-9,11H2,1-3H3;4,6,10,16-18,20H,5,7-9,11H2,1-3H3;4,6,10,12,18-20H,5,7-9,11H2,1-3H3;4,6,9,11,17-19,22H,3,5,7-8,10H2,1-2H3/t13?,16?,17?,18?,19-,20?,21+;2*13?,16?,17?,18?,19-,20?,21-;16?,17?,18?,20?,21-;18?,19?,20?,21-;17?,18?,19?,20-/m011111/s1
• InChIKey: KBMNAZKHNFOSEN-YYVVDHQPSA-N
• XLogP: 25.02
• TPSA: 209.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.69
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 159086397) is (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1CCC2C3CCc4cc(C)ccc4C3=CC[C@]12C.CC(=O)C1CCC2C3CCc4cc(C)ccc4C3C(=O)C[C@]12C.CC(=O)C1CCC2C3CCc4cc(O)ccc4C3=CC[C@]12C.Cc1ccc2c(c1)CCC1C2[C@@H](O)C[C@]2(C)C(C(C)O)CCC12.Cc1ccc2c(c1)CCC1C2[C@H](O)C[C@]2(C)C(C(C)O)CCC12.Cc1ccc2c(c1)CCC1C2[C@H](O)C[C@]2(C)C(C(C)O)CCC12.

What is the InChIKey of (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is KBMNAZKHNFOSEN-YYVVDHQPSA-N. The full InChI is InChI=1S/3C21H30O2.C21H26O2.C21H26O.C20H24O2/c4*1-12-4-6-15-14(10-12)5-7-16-18-9-8-17(13(2)22)21(18,3)11-19(23)20(15)16;1-13-4-6-16-15(12-13)5-7-18-17(16)10-11-21(3)19(14(2)22)8-9-20(18)21;1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h3*4,6,10,13,16-20,22-23H,5,7-9,11H2,1-3H3;4,6,10,16-18,20H,5,7-9,11H2,1-3H3;4,6,10,12,18-20H,5,7-9,11H2,1-3H3;4,6,9,11,17-19,22H,3,5,7-8,10H2,1-2H3/t13?,16?,17?,18?,19-,20?,21+;2*13?,16?,17?,18?,19-,20?,21-;16?,17?,18?,20?,21-;18?,19?,20?,21-;17?,18?,19?,20-/m011111/s1.

What are the key properties of (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?

(13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 1844.69 g/mol, XLogP of 25.02, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 159086397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).