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

C30H52O2 — CID 86303622

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

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 86303622) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-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,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 86303622
• Molecular Formula: C30H52O2
• Molecular Weight: 444.74 g/mol
• Exact Mass: 444.40
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CCCCC(C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H52O2/c1-7-8-15-27(3,31)16-13-21(2)24-11-12-25-23-10-9-22-20-28(4,32)18-19-29(22,5)26(23)14-17-30(24,25)6/h9,21,23-26,31-32H,7-8,10-20H2,1-6H3/t21-,23+,24-,25+,26+,27?,28+,29+,30-/m1/s1
• InChIKey: XIWKMPRHTCQAPA-GDPCVGBVSA-N
• XLogP: 7.67
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.74
LogP ≤ 5	7.67
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,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-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,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 86303622) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-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,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-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,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CCCCC(C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is XIWKMPRHTCQAPA-GDPCVGBVSA-N. The full InChI is InChI=1S/C30H52O2/c1-7-8-15-27(3,31)16-13-21(2)24-11-12-25-23-10-9-22-20-28(4,32)18-19-29(22,5)26(23)14-17-30(24,25)6/h9,21,23-26,31-32H,7-8,10-20H2,1-6H3/t21-,23+,24-,25+,26+,27?,28+,29+,30-/m1/s1.

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

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 444.74 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 86303622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).