[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate

C34H50N2O6 — CID 123158374

IUPAC[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H50N2O6/c1-21(2)8-6-9-22(3)28-14-15-29-27-13-12-24-10-7-11-31(34(24,5)30(27)16-17-33(28,29)4)42-32(37)23-18-25(35(38)39)20-26(19-23)36(40)41/h18-22,24,27-31H,6-17H2,1-5H3/t22-,24?,27+,28-,29+,30+,31?,33-,34+/m1/s1
InChIKeyPBRHWCZPEMHNAP-HKODQLKYSA-N
MW582.78 g/mol
LogP9.15
Rot. Bonds9

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

[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate (PubChem CID 123158374) has the molecular formula C34H50N2O6 and a molecular weight of 582.78 g/mol. Its IUPAC name is [(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate
PubChem CID123158374
Molecular FormulaC34H50N2O6
Molecular Weight582.78 g/mol
Exact Mass582.37
IUPAC Name[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H50N2O6/c1-21(2)8-6-9-22(3)28-14-15-29-27-13-12-24-10-7-11-31(34(24,5)30(27)16-17-33(28,29)4)42-32(37)23-18-25(35(38)39)20-26(19-23)36(40)41/h18-22,24,27-31H,6-17H2,1-5H3/t22-,24?,27+,28-,29+,30+,31?,33-,34+/m1/s1
InChIKeyPBRHWCZPEMHNAP-HKODQLKYSA-N
XLogP9.15
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate
CID 141054307
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate
CID 101176915
[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] prop-2-enoate
CID 141143266
[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] pentanoate
CID 69168287
(5R,8R,9S,10S,13R,14S,17S)-1-[[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 141037527
[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] heptanoate
CID 154636508
[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] heptanoate
CID 69168918
(8S,9S,10S,13R,14S,17R)-1-ethoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69167109
[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate
CID 56978392
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 14926856
[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 69169506
(8S,9S,10S,13R,14S,17R)-1-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 56985526

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate (CID 123158374) is [(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate?
The InChIKey is PBRHWCZPEMHNAP-HKODQLKYSA-N. The full InChI is InChI=1S/C34H50N2O6/c1-21(2)8-6-9-22(3)28-14-15-29-27-13-12-24-10-7-11-31(34(24,5)30(27)16-17-33(28,29)4)42-32(37)23-18-25(35(38)39)20-26(19-23)36(40)41/h18-22,24,27-31H,6-17H2,1-5H3/t22-,24?,27+,28-,29+,30+,31?,33-,34+/m1/s1.
What are the key properties of [(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate?
[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate has a molecular weight of 582.78 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 123158374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).