CAS 11006-14-7|4-[(2R,5S,7S,11S,14R,15R)-5-{[(2R,3R,4R,5R)-6-({[(3S,4S,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetrac...

General Information

Structure

Molecular Formula

C₃₅H₅₄O₁₄

Molecular Mass

698.79486

Exact Mass

698.35135641

Charge

InChI

InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19-,20+,21?,22?,23-,24?,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-/m0/s1

InChIKey

FWXUQGTVECLNCB-IFIMPTMHSA-N

Canonic Smiles

OC[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1OC(CO[C@H]2[C@@H](O)C[C@H](OC2C)O)[C@@H]([C@H]([C@H]1O)O)O

Isomeric Smiles

CC1O[C@H](O)C[C@H](O)[C@@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

7.182629

H Acceptors

H Donor

LogD (pH = 5.5)

-1.048552

LogD (pH = 7.4)

-1.4619945

Log P

-1.0396336

Molar Refractivity

168.672

Polarizability

68.62062

Polar Surface Area

225.06

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-[(2R,5S,7S,11S,14R,15R)-5-{[(2R,3R,4R,5R)-6-({[(3S,4S,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

Synonyms

ERYSIMOSOL

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

11006-14-7

PubChem CID

71299781

PubChem SID

162097496

Registration numbers