4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide

C33H40N2O9 — CID 163158103

IUPAC4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESC[C@]12CC[C@H](OC(=O)c3ccc([NH+]([O-])O)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1OC[C@@]2(C)OC(=O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C33H40N2O9/c1-31-16-14-25(43-29(36)20-4-9-23(10-5-20)34(38)39)18-22(31)8-13-26-27(31)15-17-32(2)28(26)42-19-33(32,3)44-30(37)21-6-11-24(12-7-21)35(40)41/h4-12,25-28,34-35,38,40H,13-19H2,1-3H3/t25-,26+,27-,28-,31-,32-,33+/m0/s1
InChIKeyPXRIWAMBZYKBMB-MGGICODQSA-N
MW608.69 g/mol
LogP3.59
Rot. Bonds6

About 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide

4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide (PubChem CID 163158103) has the molecular formula C33H40N2O9 and a molecular weight of 608.69 g/mol. Its IUPAC name is 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
PubChem CID163158103
Molecular FormulaC33H40N2O9
Molecular Weight608.69 g/mol
Exact Mass608.27
IUPAC Name4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESC[C@]12CC[C@H](OC(=O)c3ccc([NH+]([O-])O)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1OC[C@@]2(C)OC(=O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C33H40N2O9/c1-31-16-14-25(43-29(36)20-4-9-23(10-5-20)34(38)39)18-22(31)8-13-26-27(31)15-17-32(2)28(26)42-19-33(32,3)44-30(37)21-6-11-24(12-7-21)35(40)41/h4-12,25-28,34-35,38,40H,13-19H2,1-3H3/t25-,26+,27-,28-,31-,32-,33+/m0/s1
InChIKeyPXRIWAMBZYKBMB-MGGICODQSA-N
XLogP3.59
TPSA157.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide 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

N-hydroxy-4-[[1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]benzeneamine oxide
CID 163158101
4-[[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163175061
[(8R,9R,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 173104901
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 59576727
[(3S,8R,9S,10R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 87550581
[(3S,8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate
CID 86647589
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate
CID 169432268
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 59576731
[(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 91345915
[(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 91439112
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide (CID 163158103) is 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide is C[C@]12CC[C@H](OC(=O)c3ccc([NH+]([O-])O)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1OC[C@@]2(C)OC(=O)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The InChIKey is PXRIWAMBZYKBMB-MGGICODQSA-N. The full InChI is InChI=1S/C33H40N2O9/c1-31-16-14-25(43-29(36)20-4-9-23(10-5-20)34(38)39)18-22(31)8-13-26-27(31)15-17-32(2)28(26)42-19-33(32,3)44-30(37)21-6-11-24(12-7-21)35(40)41/h4-12,25-28,34-35,38,40H,13-19H2,1-3H3/t25-,26+,27-,28-,31-,32-,33+/m0/s1.
What are the key properties of 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide has a molecular weight of 608.69 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163158103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).