(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-[(4-nitrophenyl)methylidene]-1,3,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-diol

C37H57NO6 — CID 155521882

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-[(4-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\c4ccc([N+](=O)[O-])cc4)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C37H57NO6/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/h10-13,20,26-31,39-42H,9,14-19,21-22H2,1-8H3/b24-20+/t26-,27+,28-,29+,30-,31-,34-,35+,36+,37+/m0/s1
InChIKeyJLWAJOIDEULBEP-MJAZBCMRSA-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-[(4-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-[(4-nitrophenyl)methylidene]-1,3,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-diol (PubChem CID 155521882) 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-[(4-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-[(4-nitrophenyl)methylidene]-1,3,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-diol
PubChem CID155521882
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-[(4-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\c4ccc([N+](=O)[O-])cc4)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C37H57NO6/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/h10-13,20,26-31,39-42H,9,14-19,21-22H2,1-8H3/b24-20+/t26-,27+,28-,29+,30-,31-,34-,35+,36+,37+/m0/s1
InChIKeyJLWAJOIDEULBEP-MJAZBCMRSA-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-[(4-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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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-[(4-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-[(4-nitrophenyl)methylidene]-1,3,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-diol (CID 155521882) 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-[(4-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-[(4-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-[(4-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\c4ccc([N+](=O)[O-])cc4)[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-[(4-nitrophenyl)methylidene]-1,3,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-diol?
The InChIKey is JLWAJOIDEULBEP-MJAZBCMRSA-N. The full InChI is InChI=1S/C37H57NO6/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/h10-13,20,26-31,39-42H,9,14-19,21-22H2,1-8H3/b24-20+/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-[(4-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-[(4-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-[(4-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 155521882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).