[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate

C36H48N2O9 — CID 46906780

IUPAC[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate
SMILESCC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC[C@]23C)C(=O)O1
InChIInChI=1S/C36H48N2O9/c1-20(2)17-22-19-36(41,32(40)46-22)26-11-10-25-23(26)9-12-29-34(25,5)15-13-28-33(3,4)30(14-16-35(28,29)6)47-31(39)24-8-7-21(37(42)43)18-27(24)38(44)45/h7-8,17-18,22-23,25-26,28-30,41H,9-16,19H2,1-6H3/t22-,23+,25-,26+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKeyQKVWXWPYTMMBFK-XJODXOFVSA-N
MW652.79 g/mol
LogP7.34
Rot. Bonds6

About [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate

[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate (PubChem CID 46906780) has the molecular formula C36H48N2O9 and a molecular weight of 652.79 g/mol. Its IUPAC name is [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate.

Molecular Properties

Compound Name[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate
PubChem CID46906780
Molecular FormulaC36H48N2O9
Molecular Weight652.79 g/mol
Exact Mass652.34
IUPAC Name[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate
SMILESCC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC[C@]23C)C(=O)O1
InChIInChI=1S/C36H48N2O9/c1-20(2)17-22-19-36(41,32(40)46-22)26-11-10-25-23(26)9-12-29-34(25,5)15-13-28-33(3,4)30(14-16-35(28,29)6)47-31(39)24-8-7-21(37(42)43)18-27(24)38(44)45/h7-8,17-18,22-23,25-26,28-30,41H,9-16,19H2,1-6H3/t22-,23+,25-,26+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKeyQKVWXWPYTMMBFK-XJODXOFVSA-N
XLogP7.34
TPSA159.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate?
The IUPAC name of [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate (CID 46906780) is [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate.
What is the SMILES notation for [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate?
The canonical SMILES for [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate is CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC[C@]23C)C(=O)O1.
What is the InChIKey of [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate?
The InChIKey is QKVWXWPYTMMBFK-XJODXOFVSA-N. The full InChI is InChI=1S/C36H48N2O9/c1-20(2)17-22-19-36(41,32(40)46-22)26-11-10-25-23(26)9-12-29-34(25,5)15-13-28-33(3,4)30(14-16-35(28,29)6)47-31(39)24-8-7-21(37(42)43)18-27(24)38(44)45/h7-8,17-18,22-23,25-26,28-30,41H,9-16,19H2,1-6H3/t22-,23+,25-,26+,28+,29+,30+,34+,35+,36+/m1/s1.
What are the key properties of [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate?
[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate has a molecular weight of 652.79 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate is sourced from PubChem (CID 46906780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).