[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate

C38H53NO11 — CID 46862127

IUPAC[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate
SMILESCCCC(=O)c1ccc(C(=O)O[C@@H]2[C@H]3[C@H]4C[C@]2(O)[C@@H](OC)[C@H](O)[C@]3(OC(C)=O)[C@@H]2C3N(C)C[C@]5(COC)[C@H](C)C[C@H](OC)[C@@]34[C@@H]5[C@H]2OC)cc1
InChIInChI=1S/C38H53NO11/c1-9-10-24(41)21-11-13-22(14-12-21)34(43)49-32-26-23-16-36(32,44)33(48-8)31(42)38(26,50-20(3)40)27-28(47-7)29-35(18-45-5)17-39(4)30(27)37(23,29)25(46-6)15-19(35)2/h11-14,19,23,25-33,42,44H,9-10,15-18H2,1-8H3/t19-,23-,25+,26-,27+,28+,29-,30?,31+,32-,33+,35+,36-,37+,38-/m1/s1
InChIKeyCQXHFQRNIGLBTJ-RDZXJSFSSA-N
MW699.84 g/mol
LogP2.52
Rot. Bonds11

About [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate (PubChem CID 46862127) has the molecular formula C38H53NO11 and a molecular weight of 699.84 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate
PubChem CID46862127
Molecular FormulaC38H53NO11
Molecular Weight699.84 g/mol
Exact Mass699.36
IUPAC Name[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate
SMILESCCCC(=O)c1ccc(C(=O)O[C@@H]2[C@H]3[C@H]4C[C@]2(O)[C@@H](OC)[C@H](O)[C@]3(OC(C)=O)[C@@H]2C3N(C)C[C@]5(COC)[C@H](C)C[C@H](OC)[C@@]34[C@@H]5[C@H]2OC)cc1
InChIInChI=1S/C38H53NO11/c1-9-10-24(41)21-11-13-22(14-12-21)34(43)49-32-26-23-16-36(32,44)33(48-8)31(42)38(26,50-20(3)40)27-28(47-7)29-35(18-45-5)17-39(4)30(27)37(23,29)25(46-6)15-19(35)2/h11-14,19,23,25-33,42,44H,9-10,15-18H2,1-8H3/t19-,23-,25+,26-,27+,28+,29-,30?,31+,32-,33+,35+,36-,37+,38-/m1/s1
InChIKeyCQXHFQRNIGLBTJ-RDZXJSFSSA-N
XLogP2.52
TPSA150.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate?
The IUPAC name of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate (CID 46862127) is [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate.
What is the SMILES notation for [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate?
The canonical SMILES for [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate is CCCC(=O)c1ccc(C(=O)O[C@@H]2[C@H]3[C@H]4C[C@]2(O)[C@@H](OC)[C@H](O)[C@]3(OC(C)=O)[C@@H]2C3N(C)C[C@]5(COC)[C@H](C)C[C@H](OC)[C@@]34[C@@H]5[C@H]2OC)cc1.
What is the InChIKey of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate?
The InChIKey is CQXHFQRNIGLBTJ-RDZXJSFSSA-N. The full InChI is InChI=1S/C38H53NO11/c1-9-10-24(41)21-11-13-22(14-12-21)34(43)49-32-26-23-16-36(32,44)33(48-8)31(42)38(26,50-20(3)40)27-28(47-7)29-35(18-45-5)17-39(4)30(27)37(23,29)25(46-6)15-19(35)2/h11-14,19,23,25-33,42,44H,9-10,15-18H2,1-8H3/t19-,23-,25+,26-,27+,28+,29-,30?,31+,32-,33+,35+,36-,37+,38-/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate?
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate has a molecular weight of 699.84 g/mol, XLogP of 2.52, 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,7S,8R,9R,13S,14R,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11,14-dimethyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-butanoylbenzoate is sourced from PubChem (CID 46862127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).