[(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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

C36H51NO11 — CID 162896899

IUPAC[(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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
SMILESCCO[C@]12[C@H]3[C@@H](OC(=O)c4ccccc4)[C@](O)(C[C@H]3[C@@]34[C@@H](OC)C[C@@H](OC(C)=O)[C@@]5(COC)CN(CC)[C@@H]3[C@@H]1[C@H](OC)[C@H]54)[C@@H](OC)[C@H]2O
InChIInChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,33+,34-,35+,36-/m1/s1
InChIKeyDXAQZKJLRXMIFW-DJKPIWMBSA-N
MW673.80 g/mol
LogP1.69
Rot. Bonds11

About [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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

[(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 162896899) has the molecular formula C36H51NO11 and a molecular weight of 673.80 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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[(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 CID162896899
Molecular FormulaC36H51NO11
Molecular Weight673.80 g/mol
Exact Mass673.35
IUPAC Name[(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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
SMILESCCO[C@]12[C@H]3[C@@H](OC(=O)c4ccccc4)[C@](O)(C[C@H]3[C@@]34[C@@H](OC)C[C@@H](OC(C)=O)[C@@]5(COC)CN(CC)[C@@H]3[C@@H]1[C@H](OC)[C@H]54)[C@@H](OC)[C@H]2O
InChIInChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,33+,34-,35+,36-/m1/s1
InChIKeyDXAQZKJLRXMIFW-DJKPIWMBSA-N
XLogP1.69
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 162896899) is [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 CCO[C@]12[C@H]3[C@@H](OC(=O)c4ccccc4)[C@](O)(C[C@H]3[C@@]34[C@@H](OC)C[C@@H](OC(C)=O)[C@@]5(COC)CN(CC)[C@@H]3[C@@H]1[C@H](OC)[C@H]54)[C@@H](OC)[C@H]2O.
What is the InChIKey of [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 DXAQZKJLRXMIFW-DJKPIWMBSA-N. The full InChI is InChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,33+,34-,35+,36-/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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?
[(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 673.80 g/mol, XLogP of 1.69, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5R,6S,7R,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-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 162896899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).