[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate

C38H55NO6 — CID 53324488

IUPAC[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate
SMILESCO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C38H55NO6/c1-23(2)20-27(45-34(41)25-10-12-26(13-11-25)39(42)43)21-24(3)28-16-17-38(8)33-31(44-9)22-30-29(14-15-32(40)35(30,4)5)36(33,6)18-19-37(28,38)7/h10-13,20,22,24,27-29,31-33,40H,14-19,21H2,1-9H3/t24-,27+,28-,29-,31+,32+,33-,36+,37-,38+/m1/s1
InChIKeyNNEMUGGPIKMKLT-UUDKRSAZSA-N
MW621.86 g/mol
LogP8.70
Rot. Bonds8

About [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate

[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate (PubChem CID 53324488) has the molecular formula C38H55NO6 and a molecular weight of 621.86 g/mol. Its IUPAC name is [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate
PubChem CID53324488
Molecular FormulaC38H55NO6
Molecular Weight621.86 g/mol
Exact Mass621.40
IUPAC Name[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate
SMILESCO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C38H55NO6/c1-23(2)20-27(45-34(41)25-10-12-26(13-11-25)39(42)43)21-24(3)28-16-17-38(8)33-31(44-9)22-30-29(14-15-32(40)35(30,4)5)36(33,6)18-19-37(28,38)7/h10-13,20,22,24,27-29,31-33,40H,14-19,21H2,1-9H3/t24-,27+,28-,29-,31+,32+,33-,36+,37-,38+/m1/s1
InChIKeyNNEMUGGPIKMKLT-UUDKRSAZSA-N
XLogP8.70
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.86
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 137652524
Insulicolide B
CID 139589877
Insulicolide C
CID 139589879
Debenzoylzucchini factor B
CID 131752152
[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate
CID 46906777
[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-nitrobenzoate
CID 46906778
[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 46906779
[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate
CID 46906780
(4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 66561711
[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate
CID 72549722
[(3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] 4-nitrobenzoate
CID 76314075
(4-nitrophenyl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 122195921

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate?
The IUPAC name of [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate (CID 53324488) is [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate.
What is the SMILES notation for [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate?
The canonical SMILES for [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate is CO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12.
What is the InChIKey of [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate?
The InChIKey is NNEMUGGPIKMKLT-UUDKRSAZSA-N. The full InChI is InChI=1S/C38H55NO6/c1-23(2)20-27(45-34(41)25-10-12-26(13-11-25)39(42)43)21-24(3)28-16-17-38(8)33-31(44-9)22-30-29(14-15-32(40)35(30,4)5)36(33,6)18-19-37(28,38)7/h10-13,20,22,24,27-29,31-33,40H,14-19,21H2,1-9H3/t24-,27+,28-,29-,31+,32+,33-,36+,37-,38+/m1/s1.
What are the key properties of [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate?
[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate has a molecular weight of 621.86 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 53324488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).