2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate

C35H42NO5+ — CID 95370479

IUPAC2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate
SMILESC[C@@H]1[C@@H]2C[C@@H]3[C@]45C=[N+](CCOC(=O)c6ccccc6)C[C@](C)(CCC4)[C@H]5C[C@H](OC(=O)c4ccccc4)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C35H42NO5/c1-23-26-18-28-34-15-9-14-33(2,21-36(22-34)16-17-40-31(38)24-10-5-3-6-11-24)27(34)19-29(35(28,20-26)30(23)37)41-32(39)25-12-7-4-8-13-25/h3-8,10-13,22-23,26-30,37H,9,14-21H2,1-2H3/q+1/t23-,26-,27-,28-,29+,30-,33+,34+,35-/m1/s1
InChIKeyZGJNBFONRAJFJM-JVPSQRDGSA-N
MW556.72 g/mol
LogP5.39
Rot. Bonds6

About 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate

2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate (PubChem CID 95370479) has the molecular formula C35H42NO5+ and a molecular weight of 556.72 g/mol. Its IUPAC name is 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate
PubChem CID95370479
Molecular FormulaC35H42NO5+
Molecular Weight556.72 g/mol
Exact Mass556.31
IUPAC Name2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate
SMILESC[C@@H]1[C@@H]2C[C@@H]3[C@]45C=[N+](CCOC(=O)c6ccccc6)C[C@](C)(CCC4)[C@H]5C[C@H](OC(=O)c4ccccc4)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C35H42NO5/c1-23-26-18-28-34-15-9-14-33(2,21-36(22-34)16-17-40-31(38)24-10-5-3-6-11-24)27(34)19-29(35(28,20-26)30(23)37)41-32(39)25-12-7-4-8-13-25/h3-8,10-13,22-23,26-30,37H,9,14-21H2,1-2H3/q+1/t23-,26-,27-,28-,29+,30-,33+,34+,35-/m1/s1
InChIKeyZGJNBFONRAJFJM-JVPSQRDGSA-N
XLogP5.39
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate with MolForge

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Related Compounds

2-[(1S,2S,4S,5S,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-13-yl]ethyl benzoate
CID 163140179
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate
CID 11269283
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
3-(1-hydroxycyclobutyl)propyl benzoate
CID 90079959
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525184

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate?
The IUPAC name of 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate (CID 95370479) is 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate.
What is the SMILES notation for 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate?
The canonical SMILES for 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate is C[C@@H]1[C@@H]2C[C@@H]3[C@]45C=[N+](CCOC(=O)c6ccccc6)C[C@](C)(CCC4)[C@H]5C[C@H](OC(=O)c4ccccc4)[C@]3(C2)[C@@H]1O.
What is the InChIKey of 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate?
The InChIKey is ZGJNBFONRAJFJM-JVPSQRDGSA-N. The full InChI is InChI=1S/C35H42NO5/c1-23-26-18-28-34-15-9-14-33(2,21-36(22-34)16-17-40-31(38)24-10-5-3-6-11-24)27(34)19-29(35(28,20-26)30(23)37)41-32(39)25-12-7-4-8-13-25/h3-8,10-13,22-23,26-30,37H,9,14-21H2,1-2H3/q+1/t23-,26-,27-,28-,29+,30-,33+,34+,35-/m1/s1.
What are the key properties of 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate?
2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate has a molecular weight of 556.72 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate is sourced from PubChem (CID 95370479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).