(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C28H35NO4 — CID 56850162

IUPAC(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H35NO4/c1-27-14-12-21(30)17-19(27)7-8-22-23-9-10-25(28(23,2)15-13-24(22)27)26(31)11-6-18-4-3-5-20(16-18)29(32)33/h3-7,11,16,21-25,30H,8-10,12-15,17H2,1-2H3/b11-6+/t21-,22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyLGPPNAZRDMHWSN-NSXGTDSSSA-N
MW449.59 g/mol
LogP6.12
Rot. Bonds4

About (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 56850162) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID56850162
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H35NO4/c1-27-14-12-21(30)17-19(27)7-8-22-23-9-10-25(28(23,2)15-13-24(22)27)26(31)11-6-18-4-3-5-20(16-18)29(32)33/h3-7,11,16,21-25,30H,8-10,12-15,17H2,1-2H3/b11-6+/t21-,22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyLGPPNAZRDMHWSN-NSXGTDSSSA-N
XLogP6.12
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 56850162) is (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is LGPPNAZRDMHWSN-NSXGTDSSSA-N. The full InChI is InChI=1S/C28H35NO4/c1-27-14-12-21(30)17-19(27)7-8-22-23-9-10-25(28(23,2)15-13-24(22)27)26(31)11-6-18-4-3-5-20(16-18)29(32)33/h3-7,11,16,21-25,30H,8-10,12-15,17H2,1-2H3/b11-6+/t21-,22-,23-,24-,25+,27-,28-/m0/s1.
What are the key properties of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 449.59 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 56850162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).