(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C27H45F3O — CID 135212305

About (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 135212305) has the molecular formula C27H45F3O and a molecular weight of 442.65 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 135212305
• Molecular Formula: C27H45F3O
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.34
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CCCCC(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H45F3O/c1-18(7-5-6-13-27(28,29)30)21-10-11-22-20-9-8-19-17-24(2,31)15-16-25(19,3)23(20)12-14-26(21,22)4/h18-23,31H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24+,25+,26-/m1/s1
• InChIKey: QVNBUCOLFNZUKE-KVGRTLOHSA-N
• XLogP: 8.16
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	8.16
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,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 135212305) is (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CCCCC(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is QVNBUCOLFNZUKE-KVGRTLOHSA-N. The full InChI is InChI=1S/C27H45F3O/c1-18(7-5-6-13-27(28,29)30)21-10-11-22-20-9-8-19-17-24(2,31)15-16-25(19,3)23(20)12-14-26(21,22)4/h18-23,31H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24+,25+,26-/m1/s1.

What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 442.65 g/mol, XLogP of 8.16, 5 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)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 135212305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).