bis(16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one); bis(8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid)

• ChemBase ID: 110893
• Molecular Formular: C88H92O34
• Molecular Mass: 1693.65168
• Monoisotopic Mass: 1692.54700002
• SMILES: COc1cc(cc(OC)c1OC)C1C2C(COC2=O)C(O)c2cc3c(OCO3)cc12.COc1cc(cc(OC)c1OC)C1C2C(COC2=O)C(O)c2cc3c(OCO3)cc12.COc1cc(cc(OC)c1OC)C1C(C(CO)C(O)c2cc3c(OCO3)cc12)C(=O)O.COc1cc(cc(OC)c1OC)C1C(C(CO)C(O)c2cc3c(OCO3)cc12)C(=O)O
• Canonical SMILES: OCC1C(C(=O)O)C(c2cc(OC)c(c(c2)OC)OC)c2c(C1O)cc1c(c2)OCO1.OCC1C(C(=O)O)C(c2cc(OC)c(c(c2)OC)OC)c2c(C1O)cc1c(c2)OCO1.COc1c(OC)cc(cc1OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O.COc1c(OC)cc(cc1OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O
• InChI: InChI=1S/2C22H24O9.2C22H22O8/c2*1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26;2*1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h2*4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26);2*4-7,13,18-20,23H,8-9H2,1-3H3
• InChIKey: KOUZYZCESNTXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one); bis(8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid)
• IUPAC Traditional name: bis(8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid); bis(picropodophyllin)
• Synonyms: PODOPHYLLIN

Database IDs

• CAS Number: 9000-55-9
• PubChem SID: 162096040
• PubChem CID: 11979494

CALCULATED PROPERTIES

• Acid pKa: 3.5599616
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -0.97563237
• LogD (pH = 7.4): -2.3982692
• Log P: 0.9583272
• Molar Refractivity: 107.3972 cm^3
• Polarizability: 42.137493 Å^3
• Polar Surface Area: 123.91 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05216869

MP Biomedicals Rare Chemical collection