[(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate

C36H41NO5 — CID 101032507

IUPAC[(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
SMILESC=C1[C@H]2C[C@@]3([C@@H]1OC(=O)c1ccccc1)[C@@H](C[C@@H]2OC(=O)c1ccccc1)[C@@]12C4[C@@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC
InChIInChI=1S/C36H41NO5/c1-4-37-20-34(3)16-15-29(38)36-27(34)17-25(30(36)37)35-19-24(21(2)31(35)42-33(40)23-13-9-6-10-14-23)26(18-28(35)36)41-32(39)22-11-7-5-8-12-22/h5-14,24-31,38H,2,4,15-20H2,1,3H3/t24-,25+,26+,27-,28-,29+,30?,31-,34+,35+,36+/m1/s1
InChIKeyWEPAUOLEZAEPTM-SBMMQWBQSA-N
MW567.73 g/mol
LogP5.52
Rot. Bonds5

About [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate

[(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 101032507) has the molecular formula C36H41NO5 and a molecular weight of 567.73 g/mol. Its IUPAC name is [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
PubChem CID101032507
Molecular FormulaC36H41NO5
Molecular Weight567.73 g/mol
Exact Mass567.30
IUPAC Name[(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
SMILESC=C1[C@H]2C[C@@]3([C@@H]1OC(=O)c1ccccc1)[C@@H](C[C@@H]2OC(=O)c1ccccc1)[C@@]12C4[C@@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC
InChIInChI=1S/C36H41NO5/c1-4-37-20-34(3)16-15-29(38)36-27(34)17-25(30(36)37)35-19-24(21(2)31(35)42-33(40)23-13-9-6-10-14-23)26(18-28(35)36)41-32(39)22-11-7-5-8-12-22/h5-14,24-31,38H,2,4,15-20H2,1,3H3/t24-,25+,26+,27-,28-,29+,30?,31-,34+,35+,36+/m1/s1
InChIKeyWEPAUOLEZAEPTM-SBMMQWBQSA-N
XLogP5.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,4S,5S,7R,8R,9S,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
CID 10504300
[(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
[(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate
CID 101286217
(11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl) acetate
CID 72975866
(1R,2S,4R,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 162943469
(1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 118329112
(4S,7R,8R,10S,13R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 24893881
(1S,2R,4R,5R,7R,8S,9R,10R,13S,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 162943471
(1R,4S,7R,8R,9R,13R,16S)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 118701206
[(1R,2S,5R,8R,9R,10S,11R,13R,14S,15R,16R)-7-ethyl-2,14-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] acetate
CID 163106099
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate
CID 163189678
(5R,7R,8R,9S,10S,13R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 21152731

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate?
The IUPAC name of [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate (CID 101032507) is [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate.
What is the SMILES notation for [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate?
The canonical SMILES for [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate is C=C1[C@H]2C[C@@]3([C@@H]1OC(=O)c1ccccc1)[C@@H](C[C@@H]2OC(=O)c1ccccc1)[C@@]12C4[C@@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC.
What is the InChIKey of [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate?
The InChIKey is WEPAUOLEZAEPTM-SBMMQWBQSA-N. The full InChI is InChI=1S/C36H41NO5/c1-4-37-20-34(3)16-15-29(38)36-27(34)17-25(30(36)37)35-19-24(21(2)31(35)42-33(40)23-13-9-6-10-14-23)26(18-28(35)36)41-32(39)22-11-7-5-8-12-22/h5-14,24-31,38H,2,4,15-20H2,1,3H3/t24-,25+,26+,27-,28-,29+,30?,31-,34+,35+,36+/m1/s1.
What are the key properties of [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate?
[(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 567.73 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 101032507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).