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

C30H50O2 — CID 162921108

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

(3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 162921108) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 162921108
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: (3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@@H](CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C
• InChI: InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-15-17-30(8)24-13-11-22-23(12-14-25(31)27(22,4)5)28(24,6)18-19-29(21,30)7/h9,11,16,20-21,23-25,31-32H,10,12-15,17-19H2,1-8H3/t20-,21-,23+,24-,25-,28-,29-,30+/m0/s1
• InChIKey: HUBCBTPRWVQPAJ-RKJBBYSFSA-N
• XLogP: 7.31
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.31
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,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 162921108) is (3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@H](CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C.

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

The InChIKey is HUBCBTPRWVQPAJ-RKJBBYSFSA-N. The full InChI is InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-15-17-30(8)24-13-11-22-23(12-14-25(31)27(22,4)5)28(24,6)18-19-29(21,30)7/h9,11,16,20-21,23-25,31-32H,10,12-15,17-19H2,1-8H3/t20-,21-,23+,24-,25-,28-,29-,30+/m0/s1.

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

(3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 442.73 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 162921108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).