(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

C37H57NO6 — CID 155525708

IUPAC(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
SMILESCC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C/C(=C\c4cccc([N+](=O)[O-])c4)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C37H57NO6/c1-32(2,41)15-10-16-37(8,42)26-13-17-36(7)30(26)27(39)21-29-34(5)22-24(19-23-11-9-12-25(20-23)38(43)44)31(40)33(3,4)28(34)14-18-35(29,36)6/h9,11-12,19-20,26-31,39-42H,10,13-18,21-22H2,1-8H3/b24-19+/t26-,27+,28-,29+,30-,31-,34-,35+,36+,37+/m0/s1
InChIKeyOGYDMNYBFMCUEJ-JFTUJIMOSA-N
MW611.86 g/mol
LogP7.30
Rot. Bonds7

About (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

(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 (PubChem CID 155525708) has the molecular formula C37H57NO6 and a molecular weight of 611.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155525708
Molecular FormulaC37H57NO6
Molecular Weight611.86 g/mol
Exact Mass611.42
IUPAC Name(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
SMILESCC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C/C(=C\c4cccc([N+](=O)[O-])c4)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C37H57NO6/c1-32(2,41)15-10-16-37(8,42)26-13-17-36(7)30(26)27(39)21-29-34(5)22-24(19-23-11-9-12-25(20-23)38(43)44)31(40)33(3,4)28(34)14-18-35(29,36)6/h9,11-12,19-20,26-31,39-42H,10,13-18,21-22H2,1-8H3/b24-19+/t26-,27+,28-,29+,30-,31-,34-,35+,36+,37+/m0/s1
InChIKeyOGYDMNYBFMCUEJ-JFTUJIMOSA-N
XLogP7.30
TPSA124.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.86
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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CID 13772401
(8R,9S,13S,14S,17S)-13-methyl-2-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772407
(8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 10709439
(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 10804259
(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735707
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71722877
(1R,3aS,5aR,5bR,7aR,9R,10E,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-10-[(3-nitrophenyl)methylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 137644893
(1R,3aS,5aR,5bR,7aR,9R,10E,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-10-[(4-nitrophenyl)methylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 137653560
(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
[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-(4-nitrophenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methanol
CID 127032037
(2E,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2-[(4-nitrophenyl)methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155517962
(2E,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2-[(3-nitrophenyl)methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155520945

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 155525708) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C/C(=C\c4cccc([N+](=O)[O-])c4)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is OGYDMNYBFMCUEJ-JFTUJIMOSA-N. The full InChI is InChI=1S/C37H57NO6/c1-32(2,41)15-10-16-37(8,42)26-13-17-36(7)30(26)27(39)21-29-34(5)22-24(19-23-11-9-12-25(20-23)38(43)44)31(40)33(3,4)28(34)14-18-35(29,36)6/h9,11-12,19-20,26-31,39-42H,10,13-18,21-22H2,1-8H3/b24-19+/t26-,27+,28-,29+,30-,31-,34-,35+,36+,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.86 g/mol, XLogP of 7.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155525708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).