(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

C37H55NO6 — CID 155520945

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-[(3-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-[(3-nitrophenyl)methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 155520945) 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-[(3-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-[(3-nitrophenyl)methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 155520945
• Molecular Formula: C37H55NO6
• Molecular Weight: 609.85 g/mol
• Exact Mass: 609.40
• 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-[(3-nitrophenyl)methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: 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(=O)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C37H55NO6/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/h9,11-12,19-20,26-30,39,41-42H,10,13-18,21-22H2,1-8H3/b24-19+/t26-,27+,28-,29+,30-,34-,35+,36+,37+/m0/s1
• InChIKey: RUXLNASUUJGBFR-ZRWLFOCWSA-N
• XLogP: 7.51
• TPSA: 120.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.85
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

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-[(3-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-[(3-nitrophenyl)methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 155520945) 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-[(3-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-[(3-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-[(3-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\c4cccc([N+](=O)[O-])c4)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-[(3-nitrophenyl)methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is RUXLNASUUJGBFR-ZRWLFOCWSA-N. The full InChI is InChI=1S/C37H55NO6/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/h9,11-12,19-20,26-30,39,41-42H,10,13-18,21-22H2,1-8H3/b24-19+/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-[(3-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-[(3-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-[(3-nitrophenyl)methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155520945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).