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

C29H50O2 — CID 145230668

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

(3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145230668) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 145230668
• Molecular Formula: C29H50O2
• Molecular Weight: 430.72 g/mol
• Exact Mass: 430.38
• IUPAC Name: (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@](C)(O)CC[C@@]21C
• InChI: InChI=1S/C29H50O2/c1-19(2)23(30)10-8-20(3)22-9-11-24-28(22,6)15-13-25-27(5)17-16-26(4,31)18-21(27)12-14-29(24,25)7/h12,19-20,22-25,30-31H,8-11,13-18H2,1-7H3/t20-,22-,23-,24-,25-,26+,27+,28-,29+/m1/s1
• InChIKey: UKQKPERXTUYVFO-KRTYSDLRSA-N
• XLogP: 7.14
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	7.14
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,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145230668) is (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@](C)(O)CC[C@@]21C.

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

The InChIKey is UKQKPERXTUYVFO-KRTYSDLRSA-N. The full InChI is InChI=1S/C29H50O2/c1-19(2)23(30)10-8-20(3)22-9-11-24-28(22,6)15-13-25-27(5)17-16-26(4,31)18-21(27)12-14-29(24,25)7/h12,19-20,22-25,30-31H,8-11,13-18H2,1-7H3/t20-,22-,23-,24-,25-,26+,27+,28-,29+/m1/s1.

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

(3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 430.72 g/mol, XLogP of 7.14, 5 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,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,8,10,13-tetramethyl-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145230668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).