[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate

C52H64N2O8 — CID 155558448

IUPAC[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)Nc5ccc(N)cc5)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C52H64N2O8/c1-31(2)14-13-19-39(48(58)60-30-34-15-9-8-10-16-34)45-41-28-42(56)46-50(5)26-25-43(32(3)40(50)24-27-51(46,6)52(41,7)29-44(45)61-33(4)55)62-49(59)38-18-12-11-17-37(38)47(57)54-36-22-20-35(53)21-23-36/h8-12,14-18,20-23,32,40-44,46,56H,13,19,24-30,53H2,1-7H3,(H,54,57)/b45-39-/t32-,40-,41-,42+,43+,44-,46-,50-,51-,52-/m0/s1
InChIKeyLGKKYZAMKMVWRF-SOVIBZHYSA-N
MW845.09 g/mol
LogP10.02
Rot. Bonds11

About [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate

[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate (PubChem CID 155558448) has the molecular formula C52H64N2O8 and a molecular weight of 845.09 g/mol. Its IUPAC name is [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate
PubChem CID155558448
Molecular FormulaC52H64N2O8
Molecular Weight845.09 g/mol
Exact Mass844.47
IUPAC Name[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)Nc5ccc(N)cc5)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C52H64N2O8/c1-31(2)14-13-19-39(48(58)60-30-34-15-9-8-10-16-34)45-41-28-42(56)46-50(5)26-25-43(32(3)40(50)24-27-51(46,6)52(41,7)29-44(45)61-33(4)55)62-49(59)38-18-12-11-17-37(38)47(57)54-36-22-20-35(53)21-23-36/h8-12,14-18,20-23,32,40-44,46,56H,13,19,24-30,53H2,1-7H3,(H,54,57)/b45-39-/t32-,40-,41-,42+,43+,44-,46-,50-,51-,52-/m0/s1
InChIKeyLGKKYZAMKMVWRF-SOVIBZHYSA-N
XLogP10.02
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.09
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate?
The IUPAC name of [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate (CID 155558448) is [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate.
What is the SMILES notation for [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate?
The canonical SMILES for [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)Nc5ccc(N)cc5)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate?
The InChIKey is LGKKYZAMKMVWRF-SOVIBZHYSA-N. The full InChI is InChI=1S/C52H64N2O8/c1-31(2)14-13-19-39(48(58)60-30-34-15-9-8-10-16-34)45-41-28-42(56)46-50(5)26-25-43(32(3)40(50)24-27-51(46,6)52(41,7)29-44(45)61-33(4)55)62-49(59)38-18-12-11-17-37(38)47(57)54-36-22-20-35(53)21-23-36/h8-12,14-18,20-23,32,40-44,46,56H,13,19,24-30,53H2,1-7H3,(H,54,57)/b45-39-/t32-,40-,41-,42+,43+,44-,46-,50-,51-,52-/m0/s1.
What are the key properties of [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate?
[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate has a molecular weight of 845.09 g/mol, XLogP of 10.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(4-aminophenyl)carbamoyl]benzoate is sourced from PubChem (CID 155558448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).