(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

C37H55NO6 — CID 155517962

IUPAC(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
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\c4ccc([N+](=O)[O-])cc4)C(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C37H55NO6/c1-32(2,41)16-9-17-37(8,42)26-14-18-36(7)30(26)27(39)21-29-34(5)22-24(20-23-10-12-25(13-11-23)38(43)44)31(40)33(3,4)28(34)15-19-35(29,36)6/h10-13,20,26-30,39,41-42H,9,14-19,21-22H2,1-8H3/b24-20+/t26-,27+,28-,29+,30-,34-,35+,36+,37+/m0/s1
InChIKeyPNTUMJGBZVHVAM-JOURMCQSSA-N
MW609.85 g/mol
LogP7.51
Rot. Bonds7

About (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

(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 (PubChem CID 155517962) has the molecular formula C37H55NO6 and a molecular weight of 609.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155517962
Molecular FormulaC37H55NO6
Molecular Weight609.85 g/mol
Exact Mass609.40
IUPAC Name(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
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\c4ccc([N+](=O)[O-])cc4)C(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C37H55NO6/c1-32(2,41)16-9-17-37(8,42)26-14-18-36(7)30(26)27(39)21-29-34(5)22-24(20-23-10-12-25(13-11-23)38(43)44)31(40)33(3,4)28(34)15-19-35(29,36)6/h10-13,20,26-30,39,41-42H,9,14-19,21-22H2,1-8H3/b24-20+/t26-,27+,28-,29+,30-,34-,35+,36+,37+/m0/s1
InChIKeyPNTUMJGBZVHVAM-JOURMCQSSA-N
XLogP7.51
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (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 with MolForge

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Related Compounds

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-nitrophenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10552065
(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 127033326
(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,10E,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-10-[(4-nitrophenyl)methylidene]-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 137646129
(1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-10-[(3-nitrophenyl)methylidene]-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 137652987
(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
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-4-(4-nitrophenyl)buta-1,3-dien-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 164611356
(4-nitrophenyl)methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 168277319
(E)-3-(4-aminophenyl)-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 45375917
(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
(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
(E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 57393186

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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\c4ccc([N+](=O)[O-])cc4)C(=O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is PNTUMJGBZVHVAM-JOURMCQSSA-N. The full InChI is InChI=1S/C37H55NO6/c1-32(2,41)16-9-17-37(8,42)26-14-18-36(7)30(26)27(39)21-29-34(5)22-24(20-23-10-12-25(13-11-23)38(43)44)31(40)33(3,4)28(34)15-19-35(29,36)6/h10-13,20,26-30,39,41-42H,9,14-19,21-22H2,1-8H3/b24-20+/t26-,27+,28-,29+,30-,34-,35+,36+,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 609.85 g/mol, XLogP of 7.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155517962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).