CAS 53126-64-0|(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<sup>1</sup><sup>3</sup>,<su...

General Information

Structure

Molecular Formula

C₂₉H₃₆O₉

Molecular Mass

528.59074

Exact Mass

528.23593273

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

13.173219

H Acceptors

H Donor

LogD (pH = 5.5)

1.7966961

LogD (pH = 7.4)

1.7966954

Log P

1.7966962

Molar Refractivity

137.7867

Polarizability

53.739697

Polar Surface Area

124.05

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

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[21.3.1.1¹³,¹⁶.0⁶,¹¹.0⁶,¹⁵]octacosane]-1',9',19',21'-tetraene-3',18'-dione

Synonyms

Satratoxin-H

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem CID

643847857461348

CAS Number

53126-64-0

Chemspider ID

16736977

Wikipedia Title