(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C63H90N2O10 — CID 58743825

About (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 58743825) has the molecular formula C63H90N2O10 and a molecular weight of 1035.42 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 58743825
• Molecular Formula: C63H90N2O10
• Molecular Weight: 1035.42 g/mol
• Exact Mass: 1034.66
• IUPAC Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](OC(=O)CCCNC(=O)OC(C)(C)C)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
• InChI: InChI=1S/C63H90N2O10/c1-10-27-63(72)29-26-49-46-20-16-40-33-43(66)19-21-45(40)56(46)47(37-61(49,63)7)39-14-17-42(18-15-39)65(9)31-32-73-44-25-28-60(6)41(34-44)35-52(74-55(70)12-11-30-64-58(71)75-59(3,4)5)57-50-23-22-48(38(2)13-24-54(68)69)62(50,8)53(67)36-51(57)60/h14-15,17-18,33,38,41,44,46-53,57,67,72H,11-13,16,19-26,28-32,34-37H2,1-9H3,(H,64,71)(H,68,69)/t38-,41+,44+,46?,47-,48-,49?,50+,51+,52-,53+,57+,60+,61+,62-,63+/m1/s1
• InChIKey: SVKMSMUTZJEKRX-BOCXYHTASA-N
• XLogP: 11.12
• TPSA: 171.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.42
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 58743825) is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](OC(=O)CCCNC(=O)OC(C)(C)C)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C.

What is the InChIKey of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is SVKMSMUTZJEKRX-BOCXYHTASA-N. The full InChI is InChI=1S/C63H90N2O10/c1-10-27-63(72)29-26-49-46-20-16-40-33-43(66)19-21-45(40)56(46)47(37-61(49,63)7)39-14-17-42(18-15-39)65(9)31-32-73-44-25-28-60(6)41(34-44)35-52(74-55(70)12-11-30-64-58(71)75-59(3,4)5)57-50-23-22-48(38(2)13-24-54(68)69)62(50,8)53(67)36-51(57)60/h14-15,17-18,33,38,41,44,46-53,57,67,72H,11-13,16,19-26,28-32,34-37H2,1-9H3,(H,64,71)(H,68,69)/t38-,41+,44+,46?,47-,48-,49?,50+,51+,52-,53+,57+,60+,61+,62-,63+/m1/s1.

What are the key properties of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 1035.42 g/mol, XLogP of 11.12, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 58743825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).