methyl (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-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C62H80N2O11 — CID 58743820

IUPACmethyl (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-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC#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)Oc4ccc([N+](=O)[O-])cc4)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]45)cc3)C[C@@]21C
InChIInChI=1S/C62H80N2O11/c1-8-27-62(69)29-26-50-47-20-12-39-32-43(65)17-21-46(39)56(47)48(36-60(50,62)4)38-10-13-41(14-11-38)63(6)30-31-73-45-25-28-59(3)40(33-45)34-53(75-58(68)74-44-18-15-42(16-19-44)64(70)71)57-51-23-22-49(37(2)9-24-55(67)72-7)61(51,5)54(66)35-52(57)59/h10-11,13-16,18-19,32,37,40,45,47-54,57,66,69H,9,12,17,20-26,28-31,33-36H2,1-7H3/t37-,40+,45+,47?,48-,49-,50?,51+,52+,53-,54+,57+,59+,60+,61-,62+/m1/s1
InChIKeyQYUOOHHXDYKAJE-QHNVCHMWSA-N
MW1029.32 g/mol
LogP11.48
Rot. Bonds13

About methyl (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-nitrophenoxy)carbonyloxy-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-[(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-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 58743820) has the molecular formula C62H80N2O11 and a molecular weight of 1029.32 g/mol. Its IUPAC name is methyl (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-nitrophenoxy)carbonyloxy-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 Namemethyl (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-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID58743820
Molecular FormulaC62H80N2O11
Molecular Weight1029.32 g/mol
Exact Mass1028.58
IUPAC Namemethyl (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-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC#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)Oc4ccc([N+](=O)[O-])cc4)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]45)cc3)C[C@@]21C
InChIInChI=1S/C62H80N2O11/c1-8-27-62(69)29-26-50-47-20-12-39-32-43(65)17-21-46(39)56(47)48(36-60(50,62)4)38-10-13-41(14-11-38)63(6)30-31-73-45-25-28-59(3)40(33-45)34-53(75-58(68)74-44-18-15-42(16-19-44)64(70)71)57-51-23-22-49(37(2)9-24-55(67)72-7)61(51,5)54(66)35-52(57)59/h10-11,13-16,18-19,32,37,40,45,47-54,57,66,69H,9,12,17,20-26,28-31,33-36H2,1-7H3/t37-,40+,45+,47?,48-,49-,50?,51+,52+,53-,54+,57+,59+,60+,61-,62+/m1/s1
InChIKeyQYUOOHHXDYKAJE-QHNVCHMWSA-N
XLogP11.48
TPSA174.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.32
LogP ≤ 511.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (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-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-nitrophenoxy)carbonyloxy-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-[(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-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 58743820) is methyl (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-nitrophenoxy)carbonyloxy-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-[(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-nitrophenoxy)carbonyloxy-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-[(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-nitrophenoxy)carbonyloxy-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)Oc4ccc([N+](=O)[O-])cc4)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]45)cc3)C[C@@]21C.
What is the InChIKey of methyl (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-nitrophenoxy)carbonyloxy-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 QYUOOHHXDYKAJE-QHNVCHMWSA-N. The full InChI is InChI=1S/C62H80N2O11/c1-8-27-62(69)29-26-50-47-20-12-39-32-43(65)17-21-46(39)56(47)48(36-60(50,62)4)38-10-13-41(14-11-38)63(6)30-31-73-45-25-28-59(3)40(33-45)34-53(75-58(68)74-44-18-15-42(16-19-44)64(70)71)57-51-23-22-49(37(2)9-24-55(67)72-7)61(51,5)54(66)35-52(57)59/h10-11,13-16,18-19,32,37,40,45,47-54,57,66,69H,9,12,17,20-26,28-31,33-36H2,1-7H3/t37-,40+,45+,47?,48-,49-,50?,51+,52+,53-,54+,57+,59+,60+,61-,62+/m1/s1.
What are the key properties of methyl (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-nitrophenoxy)carbonyloxy-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-[(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-nitrophenoxy)carbonyloxy-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 1029.32 g/mol, XLogP of 11.48, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-nitrophenoxy)carbonyloxy-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 58743820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).