(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H50O — CID 163074690

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

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163074690) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 163074690
• Molecular Formula: C29H50O
• Molecular Weight: 414.72 g/mol
• Exact Mass: 414.39
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C/C(=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)C(C)C
• InChI: InChI=1S/C29H50O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h16,18,20-27,30H,8-15,17H2,1-7H3/b19-16+/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: NWPUQBNUEHLQTQ-FRVAKJKBSA-N
• XLogP: 7.88
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.72
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
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 (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163074690) is (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C(=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)C(C)C.

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

The InChIKey is NWPUQBNUEHLQTQ-FRVAKJKBSA-N. The full InChI is InChI=1S/C29H50O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h16,18,20-27,30H,8-15,17H2,1-7H3/b19-16+/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1.

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

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.72 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 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)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163074690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).