(3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H50O — CID 141148812

About (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 141148812) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 141148812
• Molecular Formula: C29H50O
• Molecular Weight: 414.72 g/mol
• Exact Mass: 414.39
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC1=C(C)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)CC12
• InChI: InChI=1S/C29H50O/c1-18(2)9-8-10-19(3)23-11-12-24-27-21(5)20(4)26-17-22(30)13-15-29(26,7)25(27)14-16-28(23,24)6/h18-19,22-27,30H,8-17H2,1-7H3/t19-,22+,23-,24+,25+,26?,27+,28-,29-/m1/s1
• InChIKey: PXUYTWIRPPMBSF-TYVHRCFHSA-N
• XLogP: 8.02
• 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	414.72
LogP ≤ 5	8.02
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,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 141148812) is (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1=C(C)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)CC12.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is PXUYTWIRPPMBSF-TYVHRCFHSA-N. The full InChI is InChI=1S/C29H50O/c1-18(2)9-8-10-19(3)23-11-12-24-27-21(5)20(4)26-17-22(30)13-15-29(26,7)25(27)14-16-28(23,24)6/h18-19,22-27,30H,8-17H2,1-7H3/t19-,22+,23-,24+,25+,26?,27+,28-,29-/m1/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.72 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 141148812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).