[(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate

C37H46N2O8 — CID 25130093

IUPAC[(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate
SMILESCCN1C[C@]2(OC(=O)c3ccccc3NC(=O)c3ccccc3)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC
InChIInChI=1S/C37H46N2O8/c1-5-39-20-34(47-33(41)22-13-9-10-14-25(22)38-32(40)21-11-7-6-8-12-21)16-15-29(45-3)36-27(34)18-24(30(36)39)35(42)19-26(44-2)23-17-28(36)37(35,43)31(23)46-4/h6-14,23-24,26-31,42-43H,5,15-20H2,1-4H3,(H,38,40)/t23-,24+,26+,27-,28+,29+,30+,31+,34-,35+,36+,37+/m1/s1
InChIKeySXPANWWWEFDRMM-PQJFEPCOSA-N
MW646.78 g/mol
LogP3.52
Rot. Bonds8

About [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate

[(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate (PubChem CID 25130093) has the molecular formula C37H46N2O8 and a molecular weight of 646.78 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate
PubChem CID25130093
Molecular FormulaC37H46N2O8
Molecular Weight646.78 g/mol
Exact Mass646.33
IUPAC Name[(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate
SMILESCCN1C[C@]2(OC(=O)c3ccccc3NC(=O)c3ccccc3)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC
InChIInChI=1S/C37H46N2O8/c1-5-39-20-34(47-33(41)22-13-9-10-14-25(22)38-32(40)21-11-7-6-8-12-21)16-15-29(45-3)36-27(34)18-24(30(36)39)35(42)19-26(44-2)23-17-28(36)37(35,43)31(23)46-4/h6-14,23-24,26-31,42-43H,5,15-20H2,1-4H3,(H,38,40)/t23-,24+,26+,27-,28+,29+,30+,31+,34-,35+,36+,37+/m1/s1
InChIKeySXPANWWWEFDRMM-PQJFEPCOSA-N
XLogP3.52
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.78
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate?
The IUPAC name of [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate (CID 25130093) is [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate.
What is the SMILES notation for [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate?
The canonical SMILES for [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate is CCN1C[C@]2(OC(=O)c3ccccc3NC(=O)c3ccccc3)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC.
What is the InChIKey of [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate?
The InChIKey is SXPANWWWEFDRMM-PQJFEPCOSA-N. The full InChI is InChI=1S/C37H46N2O8/c1-5-39-20-34(47-33(41)22-13-9-10-14-25(22)38-32(40)21-11-7-6-8-12-21)16-15-29(45-3)36-27(34)18-24(30(36)39)35(42)19-26(44-2)23-17-28(36)37(35,43)31(23)46-4/h6-14,23-24,26-31,42-43H,5,15-20H2,1-4H3,(H,38,40)/t23-,24+,26+,27-,28+,29+,30+,31+,34-,35+,36+,37+/m1/s1.
What are the key properties of [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate?
[(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate has a molecular weight of 646.78 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5R,6S,8S,9S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-benzamidobenzoate is sourced from PubChem (CID 25130093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).