[(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

C29H37NO4 — CID 10504300

IUPAC[(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
SMILESC=C1[C@@H](O)[C@]23C[C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]2[C@@]12C4[C@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC
InChIInChI=1S/C29H37NO4/c1-4-30-15-27(3)11-10-23(31)29-21(27)12-19(24(29)30)28-14-18(16(2)25(28)32)20(13-22(28)29)34-26(33)17-8-6-5-7-9-17/h5-9,18-25,31-32H,2,4,10-15H2,1,3H3/t18-,19+,20-,21+,22+,23-,24?,25+,27-,28-,29-/m0/s1
InChIKeyTVSRLTLFRDEYED-RHHVBBPASA-N
MW463.62 g/mol
LogP3.66
Rot. Bonds3

About [(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

[(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 (PubChem CID 10504300) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10504300
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name[(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
SMILESC=C1[C@@H](O)[C@]23C[C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]2[C@@]12C4[C@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC
InChIInChI=1S/C29H37NO4/c1-4-30-15-27(3)11-10-23(31)29-21(27)12-19(24(29)30)28-14-18(16(2)25(28)32)20(13-22(28)29)34-26(33)17-8-6-5-7-9-17/h5-9,18-25,31-32H,2,4,10-15H2,1,3H3/t18-,19+,20-,21+,22+,23-,24?,25+,27-,28-,29-/m0/s1
InChIKeyTVSRLTLFRDEYED-RHHVBBPASA-N
XLogP3.66
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
(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
(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
(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,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
(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
(1R,2S,5R,7R,8S,9R,10S,13R,16R,17S)-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 124868254
(1R,2S,5S,7R,8S,9R,10R,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-one
CID 162847154

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H](O)[C@]23C[C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]2[C@@]12C4[C@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC.
What is the InChIKey of [(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?
The InChIKey is TVSRLTLFRDEYED-RHHVBBPASA-N. The full InChI is InChI=1S/C29H37NO4/c1-4-30-15-27(3)11-10-23(31)29-21(27)12-19(24(29)30)28-14-18(16(2)25(28)32)20(13-22(28)29)34-26(33)17-8-6-5-7-9-17/h5-9,18-25,31-32H,2,4,10-15H2,1,3H3/t18-,19+,20-,21+,22+,23-,24?,25+,27-,28-,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 463.62 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10504300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).