[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C36H50F3NO6 — CID 162539555

About [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 162539555) has the molecular formula C36H50F3NO6 and a molecular weight of 649.79 g/mol. Its IUPAC name is [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 162539555
• Molecular Formula: C36H50F3NO6
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.36
• IUPAC Name: [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@]2(C)C3C[C@H](OC(C)=O)[C@]4(C)[C@@H]([C@H](C)CCc5ccc(C)c(C(F)(F)F)n5)CC[C@H]4[C@@H]3[C@H](OC(C)=O)C[C@@H]2C1
• InChI: InChI=1S/C36H50F3NO6/c1-19(8-10-25-11-9-20(2)33(40-25)36(37,38)39)27-12-13-28-32-29(18-31(35(27,28)7)46-23(5)43)34(6)15-14-26(44-21(3)41)16-24(34)17-30(32)45-22(4)42/h9,11,19,24,26-32H,8,10,12-18H2,1-7H3/t19-,24+,26-,27-,28+,29?,30-,31+,32+,34+,35-/m1/s1
• InChIKey: PJWGOYCGVIFBQB-RVZJRCGZSA-N
• XLogP: 7.65
• TPSA: 91.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 162539555) is [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3C[C@H](OC(C)=O)[C@]4(C)[C@@H]([C@H](C)CCc5ccc(C)c(C(F)(F)F)n5)CC[C@H]4[C@@H]3[C@H](OC(C)=O)C[C@@H]2C1.

What is the InChIKey of [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is PJWGOYCGVIFBQB-RVZJRCGZSA-N. The full InChI is InChI=1S/C36H50F3NO6/c1-19(8-10-25-11-9-20(2)33(40-25)36(37,38)39)27-12-13-28-32-29(18-31(35(27,28)7)46-23(5)43)34(6)15-14-26(44-21(3)41)16-24(34)17-30(32)45-22(4)42/h9,11,19,24,26-32H,8,10,12-18H2,1-7H3/t19-,24+,26-,27-,28+,29?,30-,31+,32+,34+,35-/m1/s1.

What are the key properties of [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 649.79 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,8R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 162539555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).