CAS 88899-55-2|BAFILOMYCIN A1|16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one|1...

General Information

Structure

Molecular Formula

C₃₅H₅₈O₉

Molecular Mass

622.82962

Exact Mass

622.40808344

Charge

InChI

InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3

InChIKey

XDHNQDDQEHDUTM-UHFFFAOYSA-N

Canonic Smiles

COC1/C=C\C=C(/C)\CC(C)C(O)C(/C=C(/C=C(\C(=O)OC1C(C(C(C1(O)CC(O)C(C(O1)C(C)C)C)C)O)C)/OC)\C)C

Isomeric Smiles

COC1/C=C\C=C(/C)\CC(C)C(O)C(C)/C=C(\C)/C=C(/OC)\C(=O)OC1C(C)C(O)C(C)C1(O)CC(O)C(C)C(O1)C(C)C

Calculated Properties

JChem

Acid pKa

11.689453

H Acceptors

H Donor

LogD (pH = 5.5)

5.0815225

LogD (pH = 7.4)

5.0815005

Log P

5.081523

Molar Refractivity

174.5282

Polarizability

68.10323

Polar Surface Area

134.91

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

BAFILOMYCIN A1

IUPAC name

16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

IUPAC Traditional name

16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Names and Identifiers

Registration numbers

CAS Number

88899-55-2

PubChem SID

162093827

PubChem CID

71299752

Registration numbers

Properties

Product Information

Certificate of Analysis