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

C28H48O — CID 118241377

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

(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 118241377) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 118241377
• Molecular Formula: C28H48O
• Molecular Weight: 400.69 g/mol
• Exact Mass: 400.37
• IUPAC Name: (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C=CCO[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC)[C@@]12C
• InChI: InChI=1S/C28H48O/c1-7-9-20(4)23-12-13-24-22-11-10-21-17-19(3)14-15-27(21,5)25(22)18-26(28(23,24)6)29-16-8-2/h8,19-26H,2,7,9-18H2,1,3-6H3/t19-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: VWRYCHUTZICQRQ-WCQCBKTDSA-N
• XLogP: 7.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.69
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
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,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 118241377) is (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-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 (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=CCO[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC)[C@@]12C.

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

The InChIKey is VWRYCHUTZICQRQ-WCQCBKTDSA-N. The full InChI is InChI=1S/C28H48O/c1-7-9-20(4)23-12-13-24-22-11-10-21-17-19(3)14-15-27(21,5)25(22)18-26(28(23,24)6)29-16-8-2/h8,19-26H,2,7,9-18H2,1,3-6H3/t19-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1.

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

(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 400.69 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 118241377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).