(5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C30H46O2 — CID 156580644

About (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 156580644) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 156580644
• Molecular Formula: C30H46O2
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.35
• IUPAC Name: (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C30H46O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h10,14,20-21,24-25,31H,1,9,11-13,15-18H2,2-8H3/t20-,21-,24+,25+,28-,29-,30+/m1/s1
• InChIKey: ZWDBFPLMJMONGO-GIICLEHTSA-N
• XLogP: 7.43
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
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 (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 156580644) is (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is ZWDBFPLMJMONGO-GIICLEHTSA-N. The full InChI is InChI=1S/C30H46O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h10,14,20-21,24-25,31H,1,9,11-13,15-18H2,2-8H3/t20-,21-,24+,25+,28-,29-,30+/m1/s1.

What are the key properties of (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

(5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 438.70 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 156580644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).