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

C28H35NO6 — CID 45483818

IUPAC(E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H35NO6/c1-27-11-10-19(30)13-17(27)14-23(32)25-21-8-7-20(28(21,2)15-24(33)26(25)27)22(31)9-6-16-4-3-5-18(12-16)29(34)35/h3-6,9,12,14,19-21,23-26,30,32-33H,7-8,10-11,13,15H2,1-2H3/b9-6+/t19-,20+,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKeyUDHUPCOQDABJCO-AEGIGTEMSA-N
MW481.59 g/mol
LogP4.06
Rot. Bonds4

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

(E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one (PubChem CID 45483818) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
PubChem CID45483818
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H35NO6/c1-27-11-10-19(30)13-17(27)14-23(32)25-21-8-7-20(28(21,2)15-24(33)26(25)27)22(31)9-6-16-4-3-5-18(12-16)29(34)35/h3-6,9,12,14,19-21,23-26,30,32-33H,7-8,10-11,13,15H2,1-2H3/b9-6+/t19-,20+,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKeyUDHUPCOQDABJCO-AEGIGTEMSA-N
XLogP4.06
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one (CID 45483818) is (E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one is C[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=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)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
The InChIKey is UDHUPCOQDABJCO-AEGIGTEMSA-N. The full InChI is InChI=1S/C28H35NO6/c1-27-11-10-19(30)13-17(27)14-23(32)25-21-8-7-20(28(21,2)15-24(33)26(25)27)22(31)9-6-16-4-3-5-18(12-16)29(34)35/h3-6,9,12,14,19-21,23-26,30,32-33H,7-8,10-11,13,15H2,1-2H3/b9-6+/t19-,20+,21-,23+,24+,25+,26-,27-,28+/m0/s1.
What are the key properties of (E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
(E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one has a molecular weight of 481.59 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one is sourced from PubChem (CID 45483818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).