(1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide

C35H40ClN3O3 — CID 118724761

IUPAC(1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide
SMILESCC(C)c1ccc2c(c1)/C(=N\O)C[C@H]1[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3Cl)CCC[C@]21C
InChIInChI=1S/C35H40ClN3O3/c1-22(2)24-15-16-26-25(20-24)29(39-42)21-31-34(26,3)17-10-18-35(31,4)33(41)38-30(19-23-11-6-5-7-12-23)32(40)37-28-14-9-8-13-27(28)36/h5-9,11-16,20,22,30-31,42H,10,17-19,21H2,1-4H3,(H,37,40)(H,38,41)/b39-29-/t30-,31+,34+,35+/m0/s1
InChIKeyJXWOVYIMTNZQHR-OZVICKBXSA-N
MW586.18 g/mol
LogP7.48
Rot. Bonds7

About (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide

(1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide (PubChem CID 118724761) has the molecular formula C35H40ClN3O3 and a molecular weight of 586.18 g/mol. Its IUPAC name is (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide
PubChem CID118724761
Molecular FormulaC35H40ClN3O3
Molecular Weight586.18 g/mol
Exact Mass585.28
IUPAC Name(1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide
SMILESCC(C)c1ccc2c(c1)/C(=N\O)C[C@H]1[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3Cl)CCC[C@]21C
InChIInChI=1S/C35H40ClN3O3/c1-22(2)24-15-16-26-25(20-24)29(39-42)21-31-34(26,3)17-10-18-35(31,4)33(41)38-30(19-23-11-6-5-7-12-23)32(40)37-28-14-9-8-13-27(28)36/h5-9,11-16,20,22,30-31,42H,10,17-19,21H2,1-4H3,(H,37,40)(H,38,41)/b39-29-/t30-,31+,34+,35+/m0/s1
InChIKeyJXWOVYIMTNZQHR-OZVICKBXSA-N
XLogP7.48
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.18
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide?
The IUPAC name of (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide (CID 118724761) is (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide.
What is the SMILES notation for (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide is CC(C)c1ccc2c(c1)/C(=N\O)C[C@H]1[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3Cl)CCC[C@]21C.
What is the InChIKey of (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide?
The InChIKey is JXWOVYIMTNZQHR-OZVICKBXSA-N. The full InChI is InChI=1S/C35H40ClN3O3/c1-22(2)24-15-16-26-25(20-24)29(39-42)21-31-34(26,3)17-10-18-35(31,4)33(41)38-30(19-23-11-6-5-7-12-23)32(40)37-28-14-9-8-13-27(28)36/h5-9,11-16,20,22,30-31,42H,10,17-19,21H2,1-4H3,(H,37,40)(H,38,41)/b39-29-/t30-,31+,34+,35+/m0/s1.
What are the key properties of (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide?
(1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide has a molecular weight of 586.18 g/mol, XLogP of 7.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide is sourced from PubChem (CID 118724761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).