[(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C36H49NO12 — CID 24832674

IUPAC[(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCCN1C[C@]2(COC)[C@H](OC(C)=O)CC(OC)C34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]32)[C@@H]14)[C@@H](O)[C@@H]6OC
InChIInChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23?,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35?,36-/m1/s1
InChIKeyRIPYIJVYDYCPKW-YKOIFFSYSA-N
MW687.78 g/mol
LogP1.22
Rot. Bonds10

About [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 24832674) has the molecular formula C36H49NO12 and a molecular weight of 687.78 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID24832674
Molecular FormulaC36H49NO12
Molecular Weight687.78 g/mol
Exact Mass687.33
IUPAC Name[(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCCN1C[C@]2(COC)[C@H](OC(C)=O)CC(OC)C34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]32)[C@@H]14)[C@@H](O)[C@@H]6OC
InChIInChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23?,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35?,36-/m1/s1
InChIKeyRIPYIJVYDYCPKW-YKOIFFSYSA-N
XLogP1.22
TPSA159.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.78
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 24832674) is [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is CCN1C[C@]2(COC)[C@H](OC(C)=O)CC(OC)C34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]32)[C@@H]14)[C@@H](O)[C@@H]6OC.
What is the InChIKey of [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The InChIKey is RIPYIJVYDYCPKW-YKOIFFSYSA-N. The full InChI is InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23?,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35?,36-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
[(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 687.78 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 24832674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).