(3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C30H52O3 — CID 138626192

About (3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 138626192) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-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,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 138626192
• Molecular Formula: C30H52O3
• Molecular Weight: 460.74 g/mol
• Exact Mass: 460.39
• IUPAC Name: (3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CCC(O)(CC)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H52O3/c1-7-29(32,8-2)16-13-21(3)24-11-12-25-23-10-9-22-19-27(4,31)17-18-30(22,20-33-6)26(23)14-15-28(24,25)5/h9,21,23-26,31-32H,7-8,10-20H2,1-6H3/t21-,23+,24?,25+,26+,27+,28-,30-/m1/s1
• InChIKey: XNFAORIWKFNBFH-NIXOBZNWSA-N
• XLogP: 6.91
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.74
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-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,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 138626192) is (3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-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,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-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,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CCC(O)(CC)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is XNFAORIWKFNBFH-NIXOBZNWSA-N. The full InChI is InChI=1S/C30H52O3/c1-7-29(32,8-2)16-13-21(3)24-11-12-25-23-10-9-22-19-27(4,31)17-18-30(22,20-33-6)26(23)14-15-28(24,25)5/h9,21,23-26,31-32H,7-8,10-20H2,1-6H3/t21-,23+,24?,25+,26+,27+,28-,30-/m1/s1.

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

(3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 460.74 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10S,13R,14S)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 138626192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).