methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C43H54F6N4O6 — CID 91936820

About methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91936820) has the molecular formula C43H54F6N4O6 and a molecular weight of 836.91 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 91936820
• Molecular Formula: C43H54F6N4O6
• Molecular Weight: 836.91 g/mol
• Exact Mass: 836.39
• IUPAC Name: methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)[C@]12C
• InChI: InChI=1S/C43H54F6N4O6/c1-23(6-17-36(55)58-5)31-15-16-32-37-33(22-35(41(31,32)4)53-39(57)51-29-13-9-26(10-14-29)43(47,48)49)40(3)19-18-30(59-24(2)54)20-27(40)21-34(37)52-38(56)50-28-11-7-25(8-12-28)42(44,45)46/h7-14,23,27,30-35,37H,6,15-22H2,1-5H3,(H2,50,52,56)(H2,51,53,57)/t23-,27+,30-,31-,32+,33+,34-,35+,37+,40+,41-/m1/s1
• InChIKey: BXRZXBDQNCUVFP-SZKJAVJQSA-N
• XLogP: 9.80
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.91
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 91936820) is methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)[C@]12C.

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

The InChIKey is BXRZXBDQNCUVFP-SZKJAVJQSA-N. The full InChI is InChI=1S/C43H54F6N4O6/c1-23(6-17-36(55)58-5)31-15-16-32-37-33(22-35(41(31,32)4)53-39(57)51-29-13-9-26(10-14-29)43(47,48)49)40(3)19-18-30(59-24(2)54)20-27(40)21-34(37)52-38(56)50-28-11-7-25(8-12-28)42(44,45)46/h7-14,23,27,30-35,37H,6,15-22H2,1-5H3,(H2,50,52,56)(H2,51,53,57)/t23-,27+,30-,31-,32+,33+,34-,35+,37+,40+,41-/m1/s1.

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

methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 836.91 g/mol, XLogP of 9.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91936820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).