[(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate

C34H48N2O7 — CID 125030372

IUPAC[(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@]5(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C34H48N2O7/c1-20(2)7-6-8-21(3)27-9-10-28-26-18-30-34(43-30)19-25(11-14-33(34,5)29(26)12-13-32(27,28)4)42-31(37)22-15-23(35(38)39)17-24(16-22)36(40)41/h15-17,20-21,25-30H,6-14,18-19H2,1-5H3/t21-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m0/s1
InChIKeyFGAOHUMBQGSZQZ-KTBFVKFOSA-N
MW596.77 g/mol
LogP8.28
Rot. Bonds9

About [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate

[(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate (PubChem CID 125030372) has the molecular formula C34H48N2O7 and a molecular weight of 596.77 g/mol. Its IUPAC name is [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
PubChem CID125030372
Molecular FormulaC34H48N2O7
Molecular Weight596.77 g/mol
Exact Mass596.35
IUPAC Name[(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@]5(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C34H48N2O7/c1-20(2)7-6-8-21(3)27-9-10-28-26-18-30-34(43-30)19-25(11-14-33(34,5)29(26)12-13-32(27,28)4)42-31(37)22-15-23(35(38)39)17-24(16-22)36(40)41/h15-17,20-21,25-30H,6-14,18-19H2,1-5H3/t21-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m0/s1
InChIKeyFGAOHUMBQGSZQZ-KTBFVKFOSA-N
XLogP8.28
TPSA125.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 58.28
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate with MolForge

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Related Compounds

[(1S,2R,5R,7R,9S,11S,12R,15S,16S)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 4-nitrobenzoate
CID 125031005
[(1R,2R,5S,7R,9S,11R,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125036968
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate
CID 170167323
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] butanoate
CID 45487927
(1S,2R,5R,7R,9S,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
CID 99600503
[(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
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate (CID 125030372) is [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@]5(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?
The InChIKey is FGAOHUMBQGSZQZ-KTBFVKFOSA-N. The full InChI is InChI=1S/C34H48N2O7/c1-20(2)7-6-8-21(3)27-9-10-28-26-18-30-34(43-30)19-25(11-14-33(34,5)29(26)12-13-32(27,28)4)42-31(37)22-15-23(35(38)39)17-24(16-22)36(40)41/h15-17,20-21,25-30H,6-14,18-19H2,1-5H3/t21-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m0/s1.
What are the key properties of [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?
[(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate has a molecular weight of 596.77 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 125030372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).