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

C45H50F15N5O5 — CID 91936824

About methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91936824) has the molecular formula C45H50F15N5O5 and a molecular weight of 1025.89 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 91936824
• Molecular Formula: C45H50F15N5O5
• Molecular Weight: 1025.89 g/mol
• Exact Mass: 1025.36
• IUPAC Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]4C[C@H](NC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3C[C@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@]12C
• InChI: InChI=1S/C45H50F15N5O5/c1-20(5-8-34(66)70-4)29-6-7-30-35-31(19-33(40(29,30)3)65-38(69)63-28-16-24(43(52,53)54)12-25(17-28)44(55,56)57)39(2)10-9-26(61-36(67)45(58,59)60)13-21(39)18-32(35)64-37(68)62-27-14-22(41(46,47)48)11-23(15-27)42(49,50)51/h11-12,14-17,20-21,26,29-33,35H,5-10,13,18-19H2,1-4H3,(H,61,67)(H2,62,64,68)(H2,63,65,69)/t20-,21+,26-,29-,30+,31+,32-,33+,35+,39+,40-/m1/s1
• InChIKey: CWFZZFLXZOKYDM-GXYNBDCASA-N
• XLogP: 11.96
• TPSA: 137.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.89
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 91936824) is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]4C[C@H](NC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3C[C@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@]12C.

What is the InChIKey of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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 CWFZZFLXZOKYDM-GXYNBDCASA-N. The full InChI is InChI=1S/C45H50F15N5O5/c1-20(5-8-34(66)70-4)29-6-7-30-35-31(19-33(40(29,30)3)65-38(69)63-28-16-24(43(52,53)54)12-25(17-28)44(55,56)57)39(2)10-9-26(61-36(67)45(58,59)60)13-21(39)18-32(35)64-37(68)62-27-14-22(41(46,47)48)11-23(15-27)42(49,50)51/h11-12,14-17,20-21,26,29-33,35H,5-10,13,18-19H2,1-4H3,(H,61,67)(H2,62,64,68)(H2,63,65,69)/t20-,21+,26-,29-,30+,31+,32-,33+,35+,39+,40-/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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 1025.89 g/mol, XLogP of 11.96, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-10,13-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-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 91936824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).