(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C26H33NO4 — CID 5472101

IUPAC(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O
InChIInChI=1S/C26H33NO4/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(7-4-16)27(30)31/h3-7,13,20-24,28-29H,8-12,14-15H2,1-2H3/b17-13+/t20-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeyCHCOIPAZGMXLFP-VFAPJLIGSA-N
MW423.55 g/mol
LogP5.27
Rot. Bonds2

About (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 5472101) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID5472101
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O
InChIInChI=1S/C26H33NO4/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(7-4-16)27(30)31/h3-7,13,20-24,28-29H,8-12,14-15H2,1-2H3/b17-13+/t20-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeyCHCOIPAZGMXLFP-VFAPJLIGSA-N
XLogP5.27
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

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(8R,9S,13S,14S,17S)-13-methyl-2-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
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(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-[2-(4-nitrophenyl)ethylamino]pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
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(8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
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(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
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(2E,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2-[(3-nitrophenyl)methylidene]-1,3,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-diol
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(3S,8R,9S,10R,13S,14S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 5472101) is (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is CHCOIPAZGMXLFP-VFAPJLIGSA-N. The full InChI is InChI=1S/C26H33NO4/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(7-4-16)27(30)31/h3-7,13,20-24,28-29H,8-12,14-15H2,1-2H3/b17-13+/t20-,21+,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 423.55 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 5472101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).