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

C28H45F3O — CID 142317945

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

(3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 142317945) has the molecular formula C28H45F3O and a molecular weight of 454.66 g/mol. Its IUPAC name is (3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 142317945
• Molecular Formula: C28H45F3O
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.34
• IUPAC Name: (3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC1C=C2C[C@@](C)(O)CCC2(C)C2CCC3(C)C(CC[C@@H]3C(C)CCC(C)C(F)(F)F)C12
• InChI: InChI=1S/C28H45F3O/c1-17(7-8-19(3)28(29,30)31)21-9-10-22-24-18(2)15-20-16-25(4,32)13-14-26(20,5)23(24)11-12-27(21,22)6/h15,17-19,21-24,32H,7-14,16H2,1-6H3/t17?,18?,19?,21-,22?,23?,24?,25+,26?,27?/m1/s1
• InChIKey: QKDIIWLHAHWJLK-YPXOLAQHSA-N
• XLogP: 8.18
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	8.18
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,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 142317945) is (3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC1C=C2C[C@@](C)(O)CCC2(C)C2CCC3(C)C(CC[C@@H]3C(C)CCC(C)C(F)(F)F)C12.

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

The InChIKey is QKDIIWLHAHWJLK-YPXOLAQHSA-N. The full InChI is InChI=1S/C28H45F3O/c1-17(7-8-19(3)28(29,30)31)21-9-10-22-24-18(2)15-20-16-25(4,32)13-14-26(20,5)23(24)11-12-27(21,22)6/h15,17-19,21-24,32H,7-14,16H2,1-6H3/t17?,18?,19?,21-,22?,23?,24?,25+,26?,27?/m1/s1.

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

(3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 454.66 g/mol, XLogP of 8.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142317945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).