[(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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

C31H43NO9 — CID 13343337

IUPAC[(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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@@]12CC[C@H](OC)[C@@]34C5C[C@]6(O)C(OC(=O)c7ccccc7)C5[C@@](O)([C@H](C(OC)C13)C4N(C)C2)[C@@H](O)[C@@H]6OC
InChIInChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17?,18-,19?,20+,21?,22?,23?,24-,25?,26-,28-,29-,30-,31+/m0/s1
InChIKeyMDFCJNFOINXVSU-AXOVOVQFSA-N
MW573.68 g/mol
LogP0.72
Rot. Bonds7

About [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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

[(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 13343337) has the molecular formula C31H43NO9 and a molecular weight of 573.68 g/mol. Its IUPAC name is [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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[(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 CID13343337
Molecular FormulaC31H43NO9
Molecular Weight573.68 g/mol
Exact Mass573.29
IUPAC Name[(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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@@]12CC[C@H](OC)[C@@]34C5C[C@]6(O)C(OC(=O)c7ccccc7)C5[C@@](O)([C@H](C(OC)C13)C4N(C)C2)[C@@H](O)[C@@H]6OC
InChIInChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17?,18-,19?,20+,21?,22?,23?,24-,25?,26-,28-,29-,30-,31+/m0/s1
InChIKeyMDFCJNFOINXVSU-AXOVOVQFSA-N
XLogP0.72
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 13343337) is [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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@@]12CC[C@H](OC)[C@@]34C5C[C@]6(O)C(OC(=O)c7ccccc7)C5[C@@](O)([C@H](C(OC)C13)C4N(C)C2)[C@@H](O)[C@@H]6OC.
What is the InChIKey of [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 MDFCJNFOINXVSU-AXOVOVQFSA-N. The full InChI is InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17?,18-,19?,20+,21?,22?,23?,24-,25?,26-,28-,29-,30-,31+/m0/s1.
What are the key properties of [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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?
[(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 573.68 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6S,7S,8R,9S,13S,16S,18R)-5,7,8-trihydroxy-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 13343337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).