[(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate

C32H44N2O8 — CID 98064930

IUPAC[(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate
SMILESCCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)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/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22-,23+,24-,25-,26-,27+,29+,30+,31-,32-/m0/s1
InChIKeyNWBWCXBPKTTZNQ-NPQLXAFYSA-N
MW584.71 g/mol
LogP2.22
Rot. Bonds7

About [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate

[(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate (PubChem CID 98064930) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate
PubChem CID98064930
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name[(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate
SMILESCCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)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/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22-,23+,24-,25-,26-,27+,29+,30+,31-,32-/m0/s1
InChIKeyNWBWCXBPKTTZNQ-NPQLXAFYSA-N
XLogP2.22
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate?
The IUPAC name of [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate (CID 98064930) is [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate.
What is the SMILES notation for [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate?
The canonical SMILES for [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate is CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)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,4R,5S,6S,8R,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-acetamidobenzoate?
The InChIKey is NWBWCXBPKTTZNQ-NPQLXAFYSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22-,23+,24-,25-,26-,27+,29+,30+,31-,32-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate?
[(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate has a molecular weight of 584.71 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,6S,8R,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-acetamidobenzoate is sourced from PubChem (CID 98064930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).