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

C33H45NO12 — CID 24883881

IUPAC[(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCOC[C@]12CN(C)C3[C@@H]4C(OC)C1[C@@]3([C@@H](OC)C[C@H]2O)C1(O)CC2(O)C(OC(=O)c3ccccc3)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
InChIInChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21?,22?,23?,24?,25+,26?,27+,29+,30?,31?,32-,33+/m1/s1
InChIKeyGPTAWZLFSGYZGC-NATWEXMZSA-N
MW647.72 g/mol
LogP-0.63
Rot. Bonds8

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

[(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 24883881) has the molecular formula C33H45NO12 and a molecular weight of 647.72 g/mol. Its IUPAC name is [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

Compound Name[(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID24883881
Molecular FormulaC33H45NO12
Molecular Weight647.72 g/mol
Exact Mass647.29
IUPAC Name[(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCOC[C@]12CN(C)C3[C@@H]4C(OC)C1[C@@]3([C@@H](OC)C[C@H]2O)C1(O)CC2(O)C(OC(=O)c3ccccc3)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
InChIInChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21?,22?,23?,24?,25+,26?,27+,29+,30?,31?,32-,33+/m1/s1
InChIKeyGPTAWZLFSGYZGC-NATWEXMZSA-N
XLogP-0.63
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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 [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The IUPAC name of [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 24883881) is [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.
What is the SMILES notation for [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The canonical SMILES for [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is COC[C@]12CN(C)C3[C@@H]4C(OC)C1[C@@]3([C@@H](OC)C[C@H]2O)C1(O)CC2(O)C(OC(=O)c3ccccc3)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC.
What is the InChIKey of [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The InChIKey is GPTAWZLFSGYZGC-NATWEXMZSA-N. The full InChI is InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21?,22?,23?,24?,25+,26?,27+,29+,30?,31?,32-,33+/m1/s1.
What are the key properties of [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
[(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 647.72 g/mol, XLogP of -0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7S,8S,9R,13R,14R,16S)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 24883881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).