(3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C33H60O — CID 101367547

About (3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 101367547) has the molecular formula C33H60O and a molecular weight of 472.84 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 101367547
• Molecular Formula: C33H60O
• Molecular Weight: 472.84 g/mol
• Exact Mass: 472.46
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCCCCCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
• InChI: InChI=1S/C33H60O/c1-7-8-9-10-22-34-27-18-20-32(5)26(23-27)14-15-28-30-17-16-29(25(4)13-11-12-24(2)3)33(30,6)21-19-31(28)32/h24-31H,7-23H2,1-6H3/t25-,26+,27+,28+,29-,30+,31+,32+,33-/m1/s1
• InChIKey: UQAOCIHWOXNMAR-FOLUXKCPSA-N
• XLogP: 10.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.84
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 101367547) is (3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CCCCCCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1.

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

The InChIKey is UQAOCIHWOXNMAR-FOLUXKCPSA-N. The full InChI is InChI=1S/C33H60O/c1-7-8-9-10-22-34-27-18-20-32(5)26(23-27)14-15-28-30-17-16-29(25(4)13-11-12-24(2)3)33(30,6)21-19-31(28)32/h24-31H,7-23H2,1-6H3/t25-,26+,27+,28+,29-,30+,31+,32+,33-/m1/s1.

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

(3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 472.84 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 101367547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).