[(3S,5R,6S,8S,10S,13S,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 bromide

C32H44BrN2O8- — CID 53352383

IUPAC[(3S,5R,6S,8S,10S,13S,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 bromide
SMILESCCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C5C[C@H]6C(OC)[C@]5(O)[C@](O)(C[C@@H]6OC)C(C[C@@H]32)[C@H]14.[Br-]
InChIInChI=1S/C32H44N2O8.BrH/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);1H/p-1/t19-,20?,22+,23-,24?,25?,26+,27?,29-,30+,31?,32+;/m1./s1
InChIKeyCFFYROOPXPKMEQ-WVYZHHPMSA-M
MW664.61 g/mol
LogP-0.77
Rot. Bonds7

About [(3S,5R,6S,8S,10S,13S,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 bromide

[(3S,5R,6S,8S,10S,13S,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 bromide (PubChem CID 53352383) has the molecular formula C32H44BrN2O8- and a molecular weight of 664.61 g/mol. Its IUPAC name is [(3S,5R,6S,8S,10S,13S,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 bromide.

Molecular Properties

Compound Name[(3S,5R,6S,8S,10S,13S,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 bromide
PubChem CID53352383
Molecular FormulaC32H44BrN2O8-
Molecular Weight664.61 g/mol
Exact Mass663.23
IUPAC Name[(3S,5R,6S,8S,10S,13S,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 bromide
SMILESCCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C5C[C@H]6C(OC)[C@]5(O)[C@](O)(C[C@@H]6OC)C(C[C@@H]32)[C@H]14.[Br-]
InChIInChI=1S/C32H44N2O8.BrH/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);1H/p-1/t19-,20?,22+,23-,24?,25?,26+,27?,29-,30+,31?,32+;/m1./s1
InChIKeyCFFYROOPXPKMEQ-WVYZHHPMSA-M
XLogP-0.77
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.61
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3S,5R,6S,8S,10S,13S,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 bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S,8S,10S,13S,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 bromide?
The IUPAC name of [(3S,5R,6S,8S,10S,13S,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 bromide (CID 53352383) is [(3S,5R,6S,8S,10S,13S,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 bromide.
What is the SMILES notation for [(3S,5R,6S,8S,10S,13S,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 bromide?
The canonical SMILES for [(3S,5R,6S,8S,10S,13S,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 bromide is CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C5C[C@H]6C(OC)[C@]5(O)[C@](O)(C[C@@H]6OC)C(C[C@@H]32)[C@H]14.[Br-].
What is the InChIKey of [(3S,5R,6S,8S,10S,13S,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 bromide?
The InChIKey is CFFYROOPXPKMEQ-WVYZHHPMSA-M. The full InChI is InChI=1S/C32H44N2O8.BrH/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);1H/p-1/t19-,20?,22+,23-,24?,25?,26+,27?,29-,30+,31?,32+;/m1./s1.
What are the key properties of [(3S,5R,6S,8S,10S,13S,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 bromide?
[(3S,5R,6S,8S,10S,13S,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 bromide has a molecular weight of 664.61 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S,8S,10S,13S,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 bromide is sourced from PubChem (CID 53352383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).