(4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid

C31H44N4O8 — CID 173483169

IUPAC(4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CCC2C3C(C=NCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H44N4O8/c1-18(4-9-27(37)38)21-6-7-22-28-23(11-12-29(21,22)2)30(3)13-10-20(36)15-31(30,39)24(28)16-32-17-33-25-8-5-19(34(40)41)14-26(25)35(42)43/h5,8,14,16,18,20-24,28,33,36,39H,4,6-7,9-13,15,17H2,1-3H3,(H,37,38)/t18-,20+,21-,22?,23?,24?,28?,29-,30-,31-/m1/s1
InChIKeyDZLRJEUJWQBVPU-ONJYOVEBSA-N
MW600.71 g/mol
LogP5.41
Rot. Bonds10

About (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid

(4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid (PubChem CID 173483169) has the molecular formula C31H44N4O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid
PubChem CID173483169
Molecular FormulaC31H44N4O8
Molecular Weight600.71 g/mol
Exact Mass600.32
IUPAC Name(4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CCC2C3C(C=NCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H44N4O8/c1-18(4-9-27(37)38)21-6-7-22-28-23(11-12-29(21,22)2)30(3)13-10-20(36)15-31(30,39)24(28)16-32-17-33-25-8-5-19(34(40)41)14-26(25)35(42)43/h5,8,14,16,18,20-24,28,33,36,39H,4,6-7,9-13,15,17H2,1-3H3,(H,37,38)/t18-,20+,21-,22?,23?,24?,28?,29-,30-,31-/m1/s1
InChIKeyDZLRJEUJWQBVPU-ONJYOVEBSA-N
XLogP5.41
TPSA188.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid 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

3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 98547405
(4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid
CID 163791400
(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90817460
(4R)-4-[(3S,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 173051077
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 94828523
(4R)-4-[(3S,7S,8S,9R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90877147
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168845547
4-[(5S,8S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 134225134
4-[(5R,8R,9R,10R,13S,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 138107681
(4R)-4-[(3S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54285959
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126672054

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid (CID 173483169) is (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CCC2C3C(C=NCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid?
The InChIKey is DZLRJEUJWQBVPU-ONJYOVEBSA-N. The full InChI is InChI=1S/C31H44N4O8/c1-18(4-9-27(37)38)21-6-7-22-28-23(11-12-29(21,22)2)30(3)13-10-20(36)15-31(30,39)24(28)16-32-17-33-25-8-5-19(34(40)41)14-26(25)35(42)43/h5,8,14,16,18,20-24,28,33,36,39H,4,6-7,9-13,15,17H2,1-3H3,(H,37,38)/t18-,20+,21-,22?,23?,24?,28?,29-,30-,31-/m1/s1.
What are the key properties of (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid?
(4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid has a molecular weight of 600.71 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid is sourced from PubChem (CID 173483169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).