[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

C29H37F9O5 — CID 102231266

About [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (PubChem CID 102231266) has the molecular formula C29H37F9O5 and a molecular weight of 636.59 g/mol. Its IUPAC name is [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 102231266
• Molecular Formula: C29H37F9O5
• Molecular Weight: 636.59 g/mol
• Exact Mass: 636.25
• IUPAC Name: [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
• SMILES: C[C@H](CCC(=O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]12C
• InChI: InChI=1S/C29H37F9O5/c1-14(4-9-21(39)27(30,31)32)18-7-8-19-17-6-5-15-12-16(42-23(40)28(33,34)35)10-11-25(15,2)20(17)13-22(26(18,19)3)43-24(41)29(36,37)38/h14-20,22H,4-13H2,1-3H3/t14-,15?,16-,17+,18-,19+,20+,22+,25+,26-/m1/s1
• InChIKey: FJYZPVLHKOUJEC-KLTLKQMDSA-N
• XLogP: 7.75
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (CID 102231266) is [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is C[C@H](CCC(=O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]12C.

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

The InChIKey is FJYZPVLHKOUJEC-KLTLKQMDSA-N. The full InChI is InChI=1S/C29H37F9O5/c1-14(4-9-21(39)27(30,31)32)18-7-8-19-17-6-5-15-12-16(42-23(40)28(33,34)35)10-11-25(15,2)20(17)13-22(26(18,19)3)43-24(41)29(36,37)38/h14-20,22H,4-13H2,1-3H3/t14-,15?,16-,17+,18-,19+,20+,22+,25+,26-/m1/s1.

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

[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 636.59 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102231266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).