(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H48O — CID 163041890

About (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163041890) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 163041890
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CC[C@H](C)[C@H]1C[C@@H]1C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C29H48O/c1-18(24-16-20(24)3)6-7-19(2)25-10-11-26-23-9-8-21-17-22(30)12-14-28(21,4)27(23)13-15-29(25,26)5/h8,18-20,22-27,30H,6-7,9-17H2,1-5H3/t18-,19+,20-,22-,23-,24+,25-,26-,27+,28-,29-/m0/s1
• InChIKey: AOOVLQXWRHMRMX-KBQFUFDRSA-N
• XLogP: 7.63
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163041890) is (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CC[C@H](C)[C@H]1C[C@@H]1C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C.

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

The InChIKey is AOOVLQXWRHMRMX-KBQFUFDRSA-N. The full InChI is InChI=1S/C29H48O/c1-18(24-16-20(24)3)6-7-19(2)25-10-11-26-23-9-8-21-17-22(30)12-14-28(21,4)27(23)13-15-29(25,26)5/h8,18-20,22-27,30H,6-7,9-17H2,1-5H3/t18-,19+,20-,22-,23-,24+,25-,26-,27+,28-,29-/m0/s1.

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

(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 412.70 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163041890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).