[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate

C34H34N2O6 — CID 58622071

IUPAC[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate
SMILESCc1ccc(C(=NOC(=O)CC2CC3C4CCc5cc(O)ccc5C4CC[C@]3(C)C2=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C34H34N2O6/c1-20-3-5-21(6-4-20)32(22-7-10-25(11-8-22)36(40)41)35-42-31(38)19-24-18-30-29-13-9-23-17-26(37)12-14-27(23)28(29)15-16-34(30,2)33(24)39/h3-8,10-12,14,17,24,28-30,37H,9,13,15-16,18-19H2,1-2H3/t24?,28?,29?,30?,34-/m0/s1
InChIKeyGECWNIJDUWYPLL-KZIMYOLGSA-N
MW566.65 g/mol
LogP6.65
Rot. Bonds6

About [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate

[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate (PubChem CID 58622071) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate.

Molecular Properties

Compound Name[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate
PubChem CID58622071
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Name[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate
SMILESCc1ccc(C(=NOC(=O)CC2CC3C4CCc5cc(O)ccc5C4CC[C@]3(C)C2=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C34H34N2O6/c1-20-3-5-21(6-4-20)32(22-7-10-25(11-8-22)36(40)41)35-42-31(38)19-24-18-30-29-13-9-23-17-26(37)12-14-27(23)28(29)15-16-34(30,2)33(24)39/h3-8,10-12,14,17,24,28-30,37H,9,13,15-16,18-19H2,1-2H3/t24?,28?,29?,30?,34-/m0/s1
InChIKeyGECWNIJDUWYPLL-KZIMYOLGSA-N
XLogP6.65
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate?
The IUPAC name of [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate (CID 58622071) is [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate.
What is the SMILES notation for [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate?
The canonical SMILES for [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate is Cc1ccc(C(=NOC(=O)CC2CC3C4CCc5cc(O)ccc5C4CC[C@]3(C)C2=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate?
The InChIKey is GECWNIJDUWYPLL-KZIMYOLGSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-20-3-5-21(6-4-20)32(22-7-10-25(11-8-22)36(40)41)35-42-31(38)19-24-18-30-29-13-9-23-17-26(37)12-14-27(23)28(29)15-16-34(30,2)33(24)39/h3-8,10-12,14,17,24,28-30,37H,9,13,15-16,18-19H2,1-2H3/t24?,28?,29?,30?,34-/m0/s1.
What are the key properties of [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate?
[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate has a molecular weight of 566.65 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate is sourced from PubChem (CID 58622071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).