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

C58H82N2O9 — CID 58743803

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

(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(3-azaniumylpropoxycarbonyloxy)-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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 58743803) has the molecular formula C58H82N2O9 and a molecular weight of 951.30 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(3-azaniumylpropoxycarbonyloxy)-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-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: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(3-azaniumylpropoxycarbonyloxy)-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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 58743803
• Molecular Formula: C58H82N2O9
• Molecular Weight: 951.30 g/mol
• Exact Mass: 950.60
• IUPAC Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(3-azaniumylpropoxycarbonyloxy)-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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• 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)OCCC[NH3+])[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/C58H82N2O9/c1-7-23-58(66)25-22-46-43-16-12-37-30-40(61)15-17-42(37)52(43)44(34-56(46,58)4)36-10-13-39(14-11-36)60(6)27-29-67-41-21-24-55(3)38(31-41)32-49(69-54(65)68-28-8-26-59)53-47-19-18-45(35(2)9-20-51(63)64)57(47,5)50(62)33-48(53)55/h10-11,13-14,30,35,38,41,43-50,53,62,66H,8-9,12,15-22,24-29,31-34,59H2,1-6H3,(H,63,64)/t35-,38+,41+,43?,44-,45-,46?,47+,48+,49-,50+,53+,55+,56+,57-,58+/m1/s1
• InChIKey: HWLKJYHCCBODSK-CDRQPFNVSA-N
• XLogP: 7.72
• TPSA: 173.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.30
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
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)-7-(3-azaniumylpropoxycarbonyloxy)-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-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 (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(3-azaniumylpropoxycarbonyloxy)-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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 58743803) is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(3-azaniumylpropoxycarbonyloxy)-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-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 (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(3-azaniumylpropoxycarbonyloxy)-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-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 (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(3-azaniumylpropoxycarbonyloxy)-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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 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)OCCC[NH3+])[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)-7-(3-azaniumylpropoxycarbonyloxy)-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-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 HWLKJYHCCBODSK-CDRQPFNVSA-N. The full InChI is InChI=1S/C58H82N2O9/c1-7-23-58(66)25-22-46-43-16-12-37-30-40(61)15-17-42(37)52(43)44(34-56(46,58)4)36-10-13-39(14-11-36)60(6)27-29-67-41-21-24-55(3)38(31-41)32-49(69-54(65)68-28-8-26-59)53-47-19-18-45(35(2)9-20-51(63)64)57(47,5)50(62)33-48(53)55/h10-11,13-14,30,35,38,41,43-50,53,62,66H,8-9,12,15-22,24-29,31-34,59H2,1-6H3,(H,63,64)/t35-,38+,41+,43?,44-,45-,46?,47+,48+,49-,50+,53+,55+,56+,57-,58+/m1/s1.

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

(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(3-azaniumylpropoxycarbonyloxy)-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-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 951.30 g/mol, XLogP of 7.72, 14 rotatable bonds, 3 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)-7-(3-azaniumylpropoxycarbonyloxy)-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-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 58743803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).