(3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H37F3O2 — CID 168939429

About (3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 168939429) has the molecular formula C24H37F3O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 168939429
• Molecular Formula: C24H37F3O2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.27
• IUPAC Name: (3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2CCCC(O)C(F)(F)F
• InChI: InChI=1S/C24H37F3O2/c1-22-13-11-20-18(8-6-16-14-17(28)10-12-23(16,20)2)19(22)9-7-15(22)4-3-5-21(29)24(25,26)27/h6,15,17-21,28-29H,3-5,7-14H2,1-2H3/t15?,17-,18?,19?,20?,21?,22?,23-/m0/s1
• InChIKey: SDAHICDYOLTPPC-QPDNUAPLSA-N
• XLogP: 6.02
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 168939429) is (3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2CCCC(O)C(F)(F)F.

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

The InChIKey is SDAHICDYOLTPPC-QPDNUAPLSA-N. The full InChI is InChI=1S/C24H37F3O2/c1-22-13-11-20-18(8-6-16-14-17(28)10-12-23(16,20)2)19(22)9-7-15(22)4-3-5-21(29)24(25,26)27/h6,15,17-21,28-29H,3-5,7-14H2,1-2H3/t15?,17-,18?,19?,20?,21?,22?,23-/m0/s1.

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

(3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.55 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 168939429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).