CAS 15291-75-5|ginkgolide A|Ginkgolide A|(1R,3R,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-tri...

General Information

Structure

Molecular Formula

C₂₀H₂₄O₉

Molecular Mass

408.39916

Exact Mass

408.14203235

Charge

InChI

InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11?,15+,17?,18?,19-,20-/m1/s1

InChIKey

FPUXKXIZEIDQKW-MSAFPSTDSA-N

Canonic Smiles

O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)C2O)C(C)(C)C

Isomeric Smiles

O=C1[C@H]([C@]2([C@@H](O1)CC13[C@@]42C(=O)O[C@@H]1C[C@H](C13[C@@H](OC(=O)C1O)O4)C(C)(C)C)O)C

Calculated Properties

JChem

Acid pKa

11.767949

H Acceptors

H Donor

LogD (pH = 5.5)

0.33678335

LogD (pH = 7.4)

0.336765

Log P

0.3367836

Molar Refractivity

90.1745

Polarizability

37.710293

Polar Surface Area

128.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

ginkgolide A

Synonyms

Ginkgolide A

IUPAC name

(1R,3R,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

Names and Identifiers

Registration numbers

CAS Number

15291-75-5

PubChem CID

441293

PubChem SID

162038209

Registration numbers

Properties

Safety Information

Storage Condition