[(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] 3,5-dinitrobenzoate

C38H58N2O9 — CID 155567947

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] 3,5-dinitrobenzoate
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)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C38H58N2O9/c1-33(2,48-9)14-10-15-38(8,43)26-11-17-37(7)31(26)27(41)22-29-35(5)16-13-30(34(3,4)28(35)12-18-36(29,37)6)49-32(42)23-19-24(39(44)45)21-25(20-23)40(46)47/h19-21,26-31,41,43H,10-18,22H2,1-9H3/t26-,27+,28-,29+,30-,31-,35-,36+,37+,38+/m0/s1
InChIKeyLBOGZLFIXCHWLV-LBPJEAKVSA-N
MW686.89 g/mol
LogP8.03
Rot. Bonds10

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] 3,5-dinitrobenzoate

[(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] 3,5-dinitrobenzoate (PubChem CID 155567947) has the molecular formula C38H58N2O9 and a molecular weight of 686.89 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] 3,5-dinitrobenzoate.

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] 3,5-dinitrobenzoate
PubChem CID155567947
Molecular FormulaC38H58N2O9
Molecular Weight686.89 g/mol
Exact Mass686.41
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] 3,5-dinitrobenzoate
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)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C38H58N2O9/c1-33(2,48-9)14-10-15-38(8,43)26-11-17-37(7)31(26)27(41)22-29-35(5)16-13-30(34(3,4)28(35)12-18-36(29,37)6)49-32(42)23-19-24(39(44)45)21-25(20-23)40(46)47/h19-21,26-31,41,43H,10-18,22H2,1-9H3/t26-,27+,28-,29+,30-,31-,35-,36+,37+,38+/m0/s1
InChIKeyLBOGZLFIXCHWLV-LBPJEAKVSA-N
XLogP8.03
TPSA162.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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] 3,5-dinitrobenzoate 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] 3,5-dinitrobenzoate?
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] 3,5-dinitrobenzoate (CID 155567947) 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] 3,5-dinitrobenzoate.
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] 3,5-dinitrobenzoate?
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] 3,5-dinitrobenzoate 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)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)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] 3,5-dinitrobenzoate?
The InChIKey is LBOGZLFIXCHWLV-LBPJEAKVSA-N. The full InChI is InChI=1S/C38H58N2O9/c1-33(2,48-9)14-10-15-38(8,43)26-11-17-37(7)31(26)27(41)22-29-35(5)16-13-30(34(3,4)28(35)12-18-36(29,37)6)49-32(42)23-19-24(39(44)45)21-25(20-23)40(46)47/h19-21,26-31,41,43H,10-18,22H2,1-9H3/t26-,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] 3,5-dinitrobenzoate?
[(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] 3,5-dinitrobenzoate has a molecular weight of 686.89 g/mol, XLogP of 8.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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] 3,5-dinitrobenzoate is sourced from PubChem (CID 155567947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).