[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate

C38H59NO7 — CID 155556001

IUPAC[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate
SMILESCOC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccccc4[N+](=O)[O-])C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C38H59NO7/c1-33(2,45-9)18-12-19-38(8,42)25-15-21-37(7)31(25)27(40)23-29-35(5)20-17-30(34(3,4)28(35)16-22-36(29,37)6)46-32(41)24-13-10-11-14-26(24)39(43)44/h10-11,13-14,25,27-31,40,42H,12,15-23H2,1-9H3/t25-,27+,28-,29+,30-,31-,35-,36+,37+,38+/m0/s1
InChIKeyHKRBVMOVPFEYFM-SYVQYCHSSA-N
MW641.89 g/mol
LogP8.12
Rot. Bonds9

About [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate

[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate (PubChem CID 155556001) has the molecular formula C38H59NO7 and a molecular weight of 641.89 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate
PubChem CID155556001
Molecular FormulaC38H59NO7
Molecular Weight641.89 g/mol
Exact Mass641.43
IUPAC Name[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate
SMILESCOC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccccc4[N+](=O)[O-])C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C38H59NO7/c1-33(2,45-9)18-12-19-38(8,42)25-15-21-37(7)31(25)27(40)23-29-35(5)20-17-30(34(3,4)28(35)16-22-36(29,37)6)46-32(41)24-13-10-11-14-26(24)39(43)44/h10-11,13-14,25,27-31,40,42H,12,15-23H2,1-9H3/t25-,27+,28-,29+,30-,31-,35-,36+,37+,38+/m0/s1
InChIKeyHKRBVMOVPFEYFM-SYVQYCHSSA-N
XLogP8.12
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.89
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate?
The IUPAC name of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate (CID 155556001) is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate.
What is the SMILES notation for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate?
The canonical SMILES for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate is COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccccc4[N+](=O)[O-])C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate?
The InChIKey is HKRBVMOVPFEYFM-SYVQYCHSSA-N. The full InChI is InChI=1S/C38H59NO7/c1-33(2,45-9)18-12-19-38(8,42)25-15-21-37(7)31(25)27(40)23-29-35(5)20-17-30(34(3,4)28(35)16-22-36(29,37)6)46-32(41)24-13-10-11-14-26(24)39(43)44/h10-11,13-14,25,27-31,40,42H,12,15-23H2,1-9H3/t25-,27+,28-,29+,30-,31-,35-,36+,37+,38+/m0/s1.
What are the key properties of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate?
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate has a molecular weight of 641.89 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-nitrobenzoate is sourced from PubChem (CID 155556001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).