[(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

C34H49NO5 — CID 125031005

IUPAC[(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
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]5(C)[C@H]3CC[C@]21C
InChIInChI=1S/C34H49NO5/c1-21(2)7-6-8-22(3)27-13-14-28-26-19-30-34(40-30)20-25(15-18-33(34,5)29(26)16-17-32(27,28)4)39-31(36)23-9-11-24(12-10-23)35(37)38/h9-12,21-22,25-30H,6-8,13-20H2,1-5H3/t22-,25+,26-,27-,28+,29-,30-,32-,33+,34-/m0/s1
InChIKeyKZIYWQYTGHYKMG-JRKSRFJSSA-N
MW551.77 g/mol
LogP8.37
Rot. Bonds8

About [(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

[(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 (PubChem CID 125031005) has the molecular formula C34H49NO5 and a molecular weight of 551.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID125031005
Molecular FormulaC34H49NO5
Molecular Weight551.77 g/mol
Exact Mass551.36
IUPAC Name[(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
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]5(C)[C@H]3CC[C@]21C
InChIInChI=1S/C34H49NO5/c1-21(2)7-6-8-22(3)27-13-14-28-26-19-30-34(40-30)20-25(15-18-33(34,5)29(26)16-17-32(27,28)4)39-31(36)23-9-11-24(12-10-23)35(37)38/h9-12,21-22,25-30H,6-8,13-20H2,1-5H3/t22-,25+,26-,27-,28+,29-,30-,32-,33+,34-/m0/s1
InChIKeyKZIYWQYTGHYKMG-JRKSRFJSSA-N
XLogP8.37
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[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
[(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
[(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
[(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
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(4-nitrobenzoyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 102145814
[(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] 4-nitrobenzoate
CID 14926856

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)c4ccc([N+](=O)[O-])cc4)CC[C@]5(C)[C@H]3CC[C@]21C.
What is the InChIKey of [(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?
The InChIKey is KZIYWQYTGHYKMG-JRKSRFJSSA-N. The full InChI is InChI=1S/C34H49NO5/c1-21(2)7-6-8-22(3)27-13-14-28-26-19-30-34(40-30)20-25(15-18-33(34,5)29(26)16-17-32(27,28)4)39-31(36)23-9-11-24(12-10-23)35(37)38/h9-12,21-22,25-30H,6-8,13-20H2,1-5H3/t22-,25+,26-,27-,28+,29-,30-,32-,33+,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 551.77 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 125031005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).