(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C33H46N4O4 — CID 87389516

IUPAC(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C33H46N4O4/c1-20(7-6-8-21(2)36(5)28-13-14-29(37(39)40)31-30(28)34-41-35-31)25-11-12-26-24-10-9-22-19-23(38)15-17-32(22,3)27(24)16-18-33(25,26)4/h13-14,19-21,24-27H,6-12,15-18H2,1-5H3/t20-,21?,24+,25-,26+,27+,32+,33-/m1/s1
InChIKeyQNQWBHUKXYRCGU-FDKCZEGBSA-N
MW562.76 g/mol
LogP7.91
Rot. Bonds8

About (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 87389516) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID87389516
Molecular FormulaC33H46N4O4
Molecular Weight562.76 g/mol
Exact Mass562.35
IUPAC Name(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C33H46N4O4/c1-20(7-6-8-21(2)36(5)28-13-14-29(37(39)40)31-30(28)34-41-35-31)25-11-12-26-24-10-9-22-19-23(38)15-17-32(22,3)27(24)16-18-33(25,26)4/h13-14,19-21,24-27H,6-12,15-18H2,1-5H3/t20-,21?,24+,25-,26+,27+,32+,33-/m1/s1
InChIKeyQNQWBHUKXYRCGU-FDKCZEGBSA-N
XLogP7.91
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 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

(3S,8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 126970094
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-chloroheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70694627
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159132532
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167995481
(8R,9R,10R,13R,14R,17S)-17-[(2S)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125031666
(NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
CID 71529666
(8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56990848
(10R,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 58123479
17-[(2S)-1-bromopropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 176946191
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660
[6-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate
CID 544332

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 87389516) is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QNQWBHUKXYRCGU-FDKCZEGBSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-20(7-6-8-21(2)36(5)28-13-14-29(37(39)40)31-30(28)34-41-35-31)25-11-12-26-24-10-9-22-19-23(38)15-17-32(22,3)27(24)16-18-33(25,26)4/h13-14,19-21,24-27H,6-12,15-18H2,1-5H3/t20-,21?,24+,25-,26+,27+,32+,33-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 562.76 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87389516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).