4-[[(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]oxycarbonyl]-2-nitrobenzoic acid

C37H49NO9 — CID 46906783

IUPAC4-[[(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]oxycarbonyl]-2-nitrobenzoic acid
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(C(=O)O)c([N+](=O)[O-])c4)CC[C@]23C)C(=O)O1
InChIInChI=1S/C37H49NO9/c1-20(2)17-22-19-37(43,33(42)46-22)26-11-10-25-23(26)9-12-29-35(25,5)15-13-28-34(3,4)30(14-16-36(28,29)6)47-32(41)21-7-8-24(31(39)40)27(18-21)38(44)45/h7-8,17-18,22-23,25-26,28-30,43H,9-16,19H2,1-6H3,(H,39,40)/t22-,23+,25-,26+,28+,29+,30+,35+,36+,37+/m1/s1
InChIKeyRSONPOWNPKPGNO-GKKNLNSVSA-N
MW651.80 g/mol
LogP7.13
Rot. Bonds6

About 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid

4-[[(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]oxycarbonyl]-2-nitrobenzoic acid (PubChem CID 46906783) has the molecular formula C37H49NO9 and a molecular weight of 651.80 g/mol. Its IUPAC name is 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[(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]oxycarbonyl]-2-nitrobenzoic acid
PubChem CID46906783
Molecular FormulaC37H49NO9
Molecular Weight651.80 g/mol
Exact Mass651.34
IUPAC Name4-[[(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]oxycarbonyl]-2-nitrobenzoic acid
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(C(=O)O)c([N+](=O)[O-])c4)CC[C@]23C)C(=O)O1
InChIInChI=1S/C37H49NO9/c1-20(2)17-22-19-37(43,33(42)46-22)26-11-10-25-23(26)9-12-29-35(25,5)15-13-28-34(3,4)30(14-16-36(28,29)6)47-32(41)21-7-8-24(31(39)40)27(18-21)38(44)45/h7-8,17-18,22-23,25-26,28-30,43H,9-16,19H2,1-6H3,(H,39,40)/t22-,23+,25-,26+,28+,29+,30+,35+,36+,37+/m1/s1
InChIKeyRSONPOWNPKPGNO-GKKNLNSVSA-N
XLogP7.13
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid?
The IUPAC name of 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid (CID 46906783) is 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid 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(C(=O)O)c([N+](=O)[O-])c4)CC[C@]23C)C(=O)O1.
What is the InChIKey of 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid?
The InChIKey is RSONPOWNPKPGNO-GKKNLNSVSA-N. The full InChI is InChI=1S/C37H49NO9/c1-20(2)17-22-19-37(43,33(42)46-22)26-11-10-25-23(26)9-12-29-35(25,5)15-13-28-34(3,4)30(14-16-36(28,29)6)47-32(41)21-7-8-24(31(39)40)27(18-21)38(44)45/h7-8,17-18,22-23,25-26,28-30,43H,9-16,19H2,1-6H3,(H,39,40)/t22-,23+,25-,26+,28+,29+,30+,35+,36+,37+/m1/s1.
What are the key properties of 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid?
4-[[(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]oxycarbonyl]-2-nitrobenzoic acid has a molecular weight of 651.80 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(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]oxycarbonyl]-2-nitrobenzoic acid is sourced from PubChem (CID 46906783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).