[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate

C35H49NO11 — CID 78358529

IUPAC[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate
SMILESCCN1C[C@]2(COC)CCC(OC)C34C1C(C(OC)[C@@H]32)[C@]1(OC(C)=O)[C@@H]2[C@H]4C[C@@](O)([C@@H]2OC(=O)c2ccc(OC)cc2)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)14-13-22(43-5)34-21-15-33(40)29(46-31(39)19-9-11-20(42-4)12-10-19)23(21)35(47-18(2)37,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22?,23-,24?,25?,26-,27?,28+,29-,30+,32+,33-,34?,35-/m1/s1
InChIKeyFCLBIQAIAWTNDU-WVFZHVGESA-N
MW659.77 g/mol
LogP1.69
Rot. Bonds10

About [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate

[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate (PubChem CID 78358529) has the molecular formula C35H49NO11 and a molecular weight of 659.77 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate
PubChem CID78358529
Molecular FormulaC35H49NO11
Molecular Weight659.77 g/mol
Exact Mass659.33
IUPAC Name[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate
SMILESCCN1C[C@]2(COC)CCC(OC)C34C1C(C(OC)[C@@H]32)[C@]1(OC(C)=O)[C@@H]2[C@H]4C[C@@](O)([C@@H]2OC(=O)c2ccc(OC)cc2)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)14-13-22(43-5)34-21-15-33(40)29(46-31(39)19-9-11-20(42-4)12-10-19)23(21)35(47-18(2)37,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22?,23-,24?,25?,26-,27?,28+,29-,30+,32+,33-,34?,35-/m1/s1
InChIKeyFCLBIQAIAWTNDU-WVFZHVGESA-N
XLogP1.69
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate?
The IUPAC name of [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate (CID 78358529) is [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate?
The canonical SMILES for [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate is CCN1C[C@]2(COC)CCC(OC)C34C1C(C(OC)[C@@H]32)[C@]1(OC(C)=O)[C@@H]2[C@H]4C[C@@](O)([C@@H]2OC(=O)c2ccc(OC)cc2)[C@@H](OC)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate?
The InChIKey is FCLBIQAIAWTNDU-WVFZHVGESA-N. The full InChI is InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)14-13-22(43-5)34-21-15-33(40)29(46-31(39)19-9-11-20(42-4)12-10-19)23(21)35(47-18(2)37,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22?,23-,24?,25?,26-,27?,28+,29-,30+,32+,33-,34?,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate?
[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate has a molecular weight of 659.77 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate is sourced from PubChem (CID 78358529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).