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

C30H50O — CID 162941497

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

(3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 162941497) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 162941497
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCC[C@H](C)[C@H]1C=C[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h13-14,18,20-24,26,31H,9-12,15-17,19H2,1-8H3/t21-,22+,23-,24+,26+,28+,29+,30-/m0/s1
• InChIKey: URBRLQJOPJWBFC-KDDLORMESA-N
• XLogP: 8.19
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.73
LogP ≤ 5	8.19
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 (3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 162941497) is (3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@H](C)[C@H]1C=C[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is URBRLQJOPJWBFC-KDDLORMESA-N. The full InChI is InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h13-14,18,20-24,26,31H,9-12,15-17,19H2,1-8H3/t21-,22+,23-,24+,26+,28+,29+,30-/m0/s1.

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

(3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 426.73 g/mol, XLogP of 8.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 162941497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).