(2R,6'R,11'R,13'R,15'S,16'R,23'R,27'R)-27'-hydroxy-23'-[(1S)-1-hydroxyethyl]-9',15'-dimethyl-4',12',17',24'-tetraoxaspiro[oxirane-2,14'-pentacyclo[21.3.1.113,16.06,11.06,15]octacosane]-1',9',19',21'-tetraene-3',18'-dione

• ChemBase ID: 129388
• Molecular Formular: C29H36O9
• Molecular Mass: 528.59074
• Monoisotopic Mass: 528.23593273
• SMILES: C[C@H](O)[C@@]12/C=C\C=C/C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(/CCO1)\[C@H]2O)[C@]3(C)[C@]14CO1
• Canonical SMILES: O=C1/C=C\C=C/[C@@]2(OCC/C(=C/C(=O)OC[C@]34[C@]5([C@H](O1)C[C@H]([C@]15OC1)O[C@@H]4C=C(CC3)C)C)/[C@H]2O)[C@@H](O)C
• InChI: InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/t18-,20+,21+,22+,25+,26+,27+,28+,29+/m0/s1
• InChIKey: MUACSCLQRGEGOE-XUEPVHIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6'R,11'R,13'R,15'S,16'R,23'R,27'R)-27'-hydroxy-23'-[(1S)-1-hydroxyethyl]-9',15'-dimethyl-4',12',17',24'-tetraoxaspiro[oxirane-2,14'-pentacyclo[21.3.1.1^1^3,^1^6.0^6,^1^1.0^6,^1^5]octacosane]-1',9',19',21'-tetraene-3',18'-dione
• IUPAC Traditional name: (2R,6'R,11'R,13'R,15'S,16'R,23'R,27'R)-27'-hydroxy-23'-[(1S)-1-hydroxyethyl]-9',15'-dimethyl-4',12',17',24'-tetraoxaspiro[oxirane-2,14'-pentacyclo[21.3.1.1^1^3,^1^6.0^6,^1^1.0^6,^1^5]octacosane]-1',9',19',21'-tetraene-3',18'-dione
• Synonyms: Satratoxin-H

Database IDs

• CAS Number: 53126-64-0
• PubChem SID: 162223682
• PubChem CID: 6438478; 57461348
• Chemspider ID: 16736977
• Wikipedia Title: Satratoxin-H

CALCULATED PROPERTIES

• Acid pKa: 13.173219
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7966961
• LogD (pH = 7.4): 1.7966954
• Log P: 1.7966962
• Molar Refractivity: 137.7867 cm^3
• Polarizability: 53.739697 Å^3
• Polar Surface Area: 124.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false