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

C29H50O — CID 101270782

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

(3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 101270782) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is (3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 101270782
• Molecular Formula: C29H50O
• Molecular Weight: 414.72 g/mol
• Exact Mass: 414.39
• IUPAC Name: (3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-21,23-24,26-27,30H,8-17H2,1-7H3/t19-,20-,21+,23-,24+,26+,27+,28-,29+/m1/s1
• InChIKey: YDQIBRUWWSGZRH-QKCVBJLASA-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,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 101270782) is (3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

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

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

(3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-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,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 101270782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).