[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-(3,5-dinitrobenzoyl)oxy-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

C45H60N4O14 — CID 155529112

IUPAC[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-(3,5-dinitrobenzoyl)oxy-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](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)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/C45H60N4O14/c1-40(2,61-9)14-10-15-45(8,52)32-11-17-44(7)37(32)33(62-38(50)26-19-28(46(53)54)23-29(20-26)47(55)56)25-35-42(5)16-13-36(41(3,4)34(42)12-18-43(35,44)6)63-39(51)27-21-30(48(57)58)24-31(22-27)49(59)60/h19-24,32-37,52H,10-18,25H2,1-9H3/t32-,33+,34-,35+,36-,37-,42-,43+,44+,45+/m0/s1
InChIKeyZZTZLNXZDFCYNW-CYZGCDMVSA-N
MW880.99 g/mol
LogP9.71
Rot. Bonds14

About [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-(3,5-dinitrobenzoyl)oxy-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-(3,5-dinitrobenzoyl)oxy-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 155529112) has the molecular formula C45H60N4O14 and a molecular weight of 880.99 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-(3,5-dinitrobenzoyl)oxy-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-(3,5-dinitrobenzoyl)oxy-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 CID155529112
Molecular FormulaC45H60N4O14
Molecular Weight880.99 g/mol
Exact Mass880.41
IUPAC Name[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-(3,5-dinitrobenzoyl)oxy-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](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)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/C45H60N4O14/c1-40(2,61-9)14-10-15-45(8,52)32-11-17-44(7)37(32)33(62-38(50)26-19-28(46(53)54)23-29(20-26)47(55)56)25-35-42(5)16-13-36(41(3,4)34(42)12-18-43(35,44)6)63-39(51)27-21-30(48(57)58)24-31(22-27)49(59)60/h19-24,32-37,52H,10-18,25H2,1-9H3/t32-,33+,34-,35+,36-,37-,42-,43+,44+,45+/m0/s1
InChIKeyZZTZLNXZDFCYNW-CYZGCDMVSA-N
XLogP9.71
TPSA254.62 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.99
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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-(3,5-dinitrobenzoyl)oxy-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-(3,5-dinitrobenzoyl)oxy-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-(3,5-dinitrobenzoyl)oxy-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 155529112) is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-(3,5-dinitrobenzoyl)oxy-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-(3,5-dinitrobenzoyl)oxy-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-(3,5-dinitrobenzoyl)oxy-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](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)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-(3,5-dinitrobenzoyl)oxy-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 ZZTZLNXZDFCYNW-CYZGCDMVSA-N. The full InChI is InChI=1S/C45H60N4O14/c1-40(2,61-9)14-10-15-45(8,52)32-11-17-44(7)37(32)33(62-38(50)26-19-28(46(53)54)23-29(20-26)47(55)56)25-35-42(5)16-13-36(41(3,4)34(42)12-18-43(35,44)6)63-39(51)27-21-30(48(57)58)24-31(22-27)49(59)60/h19-24,32-37,52H,10-18,25H2,1-9H3/t32-,33+,34-,35+,36-,37-,42-,43+,44+,45+/m0/s1.
What are the key properties of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-(3,5-dinitrobenzoyl)oxy-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-(3,5-dinitrobenzoyl)oxy-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 880.99 g/mol, XLogP of 9.71, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-(3,5-dinitrobenzoyl)oxy-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 155529112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).