(2S,4S,5R,8S,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 hydrobromide

• ChemBase ID: 204744
• Molecular Formular: C32H45BrN2O8
• Molecular Mass: 665.6123
• Monoisotopic Mass: 664.23592841
• SMILES: C12([C@]3(C4[C@H]5C6([C@@H]1C[C@@H]([C@@H]2OC)C(C3)OC)[C@@H]([C@](OC(=O)c1c(NC(=O)C)cccc1)(CN5CC)CC[C@@H]6OC)C4)O)O.Br
• Canonical SMILES: CCN1C[C@@]2(CC[C@@H](C34[C@@H]1C(C[C@H]23)[C@@]1(O)CC([C@H]2C[C@@H]4C1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1NC(=O)C.Br
• InChI: 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/t19-,20?,22?,23?,24+,25+,26+,27+,29-,30+,31?,32?;/m1./s1
• InChIKey: CFFYROOPXPKMEQ-LVLMKBGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R,8S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl 2-acetamidobenzoate hydrobromide
• IUPAC Traditional name: (2S,4S,5R,8S,10S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl 2-acetamidobenzoate hydrobromide

Database IDs

• PubChem SID: 164260654
• PubChem CID: 52993966

CALCULATED PROPERTIES

• Acid pKa: 12.228
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.9101584
• LogD (pH = 7.4): -0.30626667
• Log P: 1.2791553
• Molar Refractivity: 154.0886 cm^3
• Polarizability: 60.684498 Å^3
• Polar Surface Area: 126.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Genuine Natural Compounds