[(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-nitrobenzoate

C36H49NO7 — CID 46906777

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-nitrobenzoate
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)c4ccccc4[N+](=O)[O-])CC[C@]23C)C(=O)O1
InChIInChI=1S/C36H49NO7/c1-21(2)19-22-20-36(40,32(39)43-22)26-13-12-25-23(26)11-14-29-34(25,5)17-15-28-33(3,4)30(16-18-35(28,29)6)44-31(38)24-9-7-8-10-27(24)37(41)42/h7-10,19,22-23,25-26,28-30,40H,11-18,20H2,1-6H3/t22-,23+,25-,26+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKeyVWKBMFQFXWWZSR-XJODXOFVSA-N
MW607.79 g/mol
LogP7.43
Rot. Bonds5

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-nitrobenzoate

[(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-nitrobenzoate (PubChem CID 46906777) has the molecular formula C36H49NO7 and a molecular weight of 607.79 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-nitrobenzoate.

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-nitrobenzoate
PubChem CID46906777
Molecular FormulaC36H49NO7
Molecular Weight607.79 g/mol
Exact Mass607.35
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-nitrobenzoate
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)c4ccccc4[N+](=O)[O-])CC[C@]23C)C(=O)O1
InChIInChI=1S/C36H49NO7/c1-21(2)19-22-20-36(40,32(39)43-22)26-13-12-25-23(26)11-14-29-34(25,5)17-15-28-33(3,4)30(16-18-35(28,29)6)44-31(38)24-9-7-8-10-27(24)37(41)42/h7-10,19,22-23,25-26,28-30,40H,11-18,20H2,1-6H3/t22-,23+,25-,26+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKeyVWKBMFQFXWWZSR-XJODXOFVSA-N
XLogP7.43
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.79
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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-nitrobenzoate?
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-nitrobenzoate (CID 46906777) 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-nitrobenzoate.
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-nitrobenzoate?
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-nitrobenzoate 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)c4ccccc4[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-nitrobenzoate?
The InChIKey is VWKBMFQFXWWZSR-XJODXOFVSA-N. The full InChI is InChI=1S/C36H49NO7/c1-21(2)19-22-20-36(40,32(39)43-22)26-13-12-25-23(26)11-14-29-34(25,5)17-15-28-33(3,4)30(16-18-35(28,29)6)44-31(38)24-9-7-8-10-27(24)37(41)42/h7-10,19,22-23,25-26,28-30,40H,11-18,20H2,1-6H3/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-nitrobenzoate?
[(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-nitrobenzoate has a molecular weight of 607.79 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-nitrobenzoate is sourced from PubChem (CID 46906777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).