(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C30H50O2 — CID 153484245

About (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 153484245) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 153484245
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)C(O)CC5CCCC5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C30H50O2/c1-5-30(32)17-16-28(3)22(19-30)10-11-23-25-13-12-24(29(25,4)15-14-26(23)28)20(2)27(31)18-21-8-6-7-9-21/h10,20-21,23-27,31-32H,5-9,11-19H2,1-4H3/t20-,23-,24+,25-,26-,27?,28-,29+,30-/m0/s1
• InChIKey: UYTWHLGHMCSANL-OVRCUTEUSA-N
• XLogP: 7.28
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
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 (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 153484245) is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)C(O)CC5CCCC5)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is UYTWHLGHMCSANL-OVRCUTEUSA-N. The full InChI is InChI=1S/C30H50O2/c1-5-30(32)17-16-28(3)22(19-30)10-11-23-25-13-12-24(29(25,4)15-14-26(23)28)20(2)27(31)18-21-8-6-7-9-21/h10,20-21,23-27,31-32H,5-9,11-19H2,1-4H3/t20-,23-,24+,25-,26-,27?,28-,29+,30-/m0/s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 442.73 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 153484245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).