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

C29H54O — CID 171642880

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

(3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol (PubChem CID 171642880) has the molecular formula C29H54O and a molecular weight of 418.75 g/mol. Its IUPAC name is (3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol.

Molecular Properties

• Compound Name: (3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
• PubChem CID: 171642880
• Molecular Formula: C29H54O
• Molecular Weight: 418.75 g/mol
• Exact Mass: 418.42
• IUPAC Name: (3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
• SMILES: CC[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCCCC(C)C)CCC4[C@@H]3CC[C@@H]2C1.CO
• InChI: InChI=1S/C28H50.CH4O/c1-6-21-15-17-28(5)23(19-21)11-13-24-25-14-12-22(10-8-7-9-20(2)3)27(25,4)18-16-26(24)28;1-2/h20-26H,6-19H2,1-5H3;2H,1H3/t21-,22?,23+,24-,25?,26?,27+,28-;/m0./s1
• InChIKey: WZENNSVTXOBWBS-FWAAVFRNSA-N
• XLogP: 8.50
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.75
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
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,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol?

The IUPAC name of (3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol (CID 171642880) is (3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol.

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

The canonical SMILES for (3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol is CC[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCCCC(C)C)CCC4[C@@H]3CC[C@@H]2C1.CO.

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

The InChIKey is WZENNSVTXOBWBS-FWAAVFRNSA-N. The full InChI is InChI=1S/C28H50.CH4O/c1-6-21-15-17-28(5)23(19-21)11-13-24-25-14-12-22(10-8-7-9-20(2)3)27(25,4)18-16-26(24)28;1-2/h20-26H,6-19H2,1-5H3;2H,1H3/t21-,22?,23+,24-,25?,26?,27+,28-;/m0./s1.

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

(3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol has a molecular weight of 418.75 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol is sourced from PubChem (CID 171642880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).