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

C35H43NO5 — CID 163140179

IUPAC2-[(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
SMILESC[C@H]1[C@H]2C[C@H]3[C@@]45CCC[C@@](C)(CN(CCOC(=O)c6ccccc6)C4)[C@H]5C[C@H](OC(=O)c4ccccc4)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C35H43NO5/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/h3-8,10-13,23,26-30,37H,9,14-22H2,1-2H3/t23-,26-,27+,28-,29-,30+,33-,34-,35+/m0/s1
InChIKeyJMVULMMYKSRSOI-SLTBKBCZSA-N
MW557.73 g/mol
LogP5.60
Rot. Bonds6

About 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

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 (PubChem CID 163140179) has the molecular formula C35H43NO5 and a molecular weight of 557.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163140179
Molecular FormulaC35H43NO5
Molecular Weight557.73 g/mol
Exact Mass557.31
IUPAC Name2-[(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
SMILESC[C@H]1[C@H]2C[C@H]3[C@@]45CCC[C@@](C)(CN(CCOC(=O)c6ccccc6)C4)[C@H]5C[C@H](OC(=O)c4ccccc4)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C35H43NO5/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/h3-8,10-13,23,26-30,37H,9,14-22H2,1-2H3/t23-,26-,27+,28-,29-,30+,33-,34-,35+/m0/s1
InChIKeyJMVULMMYKSRSOI-SLTBKBCZSA-N
XLogP5.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate
CID 102593747
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
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525184
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl benzoate
CID 130427918
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
[(1R,2R,4S,5R,7R,8R,9R,10R,13S,16S,17R)-7-benzoyloxy-11-ethyl-4-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] benzoate
CID 163078985
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H]2C[C@H]3[C@@]45CCC[C@@](C)(CN(CCOC(=O)c6ccccc6)C4)[C@H]5C[C@H](OC(=O)c4ccccc4)[C@]3(C2)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is JMVULMMYKSRSOI-SLTBKBCZSA-N. The full InChI is InChI=1S/C35H43NO5/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/h3-8,10-13,23,26-30,37H,9,14-22H2,1-2H3/t23-,26-,27+,28-,29-,30+,33-,34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 557.73 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163140179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).