CAS 78164-00-8|4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-...

General Information

Structure

Molecular Formula

C₄₉H₅₈O₁₈

Molecular Mass

934.97402

Exact Mass

934.36231502

Charge

InChI

InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-39(62-24(33)3)66-46-26(5)59-35(19-32(46)52)27-7-8-28-41(43(27)54)44(55)29-17-18-48(57)21-47(6,20-36(53)49(48,58)42(29)45(28)56)67-40-16-12-34(25(4)63-40)65-38-14-10-31(51)23(2)61-38/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3

InChIKey

YHSTYYHRDFATAQ-UHFFFAOYSA-N

Canonic Smiles

OC1CC(OC(C1OC1CCC(C(O1)C)OC1C=CC(=O)C(O1)C)C)c1ccc2c(c1O)C(=O)C1=C(C2=O)C2(O)C(=O)CC(CC2(C=C1)O)(C)OC1CCC(C(O1)C)OC1C=CC(=O)C(O1)C

Isomeric Smiles

CC1C(CCC(O1)OC1C(OC(CC1O)c1ccc2c(c1O)C(=O)C1=C(C2=O)C2(C(=O)CC(CC2(C=C1)O)(C)OC1CCC(C(O1)C)OC1C=CC(=O)C(O1)C)O)C)OC1C=CC(=O)C(O1)C

Calculated Properties

JChem

Acid pKa

8.987022

H Acceptors

H Donor

LogD (pH = 5.5)

4.26235

LogD (pH = 7.4)

4.2514853

Log P

4.2624903

Molar Refractivity

235.8897

Polarizability

92.01778

Polar Surface Area

249.34

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione

Synonyms

P-1894BVineomycin A1 from Streptomyces albogriseolus subsp.

IUPAC name

4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties