CAS 20108-30-9|(2S)-2-[(1E,3R,4R,8S,9S,10R,11R,14R)-8-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimeth...

General Information

Structure

Molecular Formula

C₃₆H₅₆O₁₂

Molecular Mass

680.82264

Exact Mass

680.37717723

Charge

InChI

InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22+,23-,26+,27-,29+,30+,31+,32+,33-,34-,36+/m1/s1

InChIKey

KXTYBXCEQOANSX-MQYZIMMHSA-N

Canonic Smiles

COC[C@@H]1CC[C@H]2C1=C[C@@]1(C)[C@H](O)CC(=C1[C@@H]([C@H]([C@@H]2C)O)O[C@H]1O[C@@H](COC(C=C)(C)C)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O)[C@@H](COC(=O)C)C

Isomeric Smiles

COC[C@@H]1CC[C@@H]2[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@@H](COC(C)(C)C=C)[C@H](O)[C@@H](OC(=O)C)[C@@H]3O)C3=C(C[C@@H](O)[C@]3(C)C=C12)[C@H](C)COC(=O)C

Calculated Properties

JChem

Acid pKa

12.244498

H Acceptors

H Donor

LogD (pH = 5.5)

1.3542345

LogD (pH = 7.4)

1.3542284

Log P

1.3542346

Molar Refractivity

175.7612

Polarizability

70.283585

Polar Surface Area

170.44

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

2.42

LOG S

-3.9

Solubility (Water)

8.49e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Fusicoccin

IUPAC Traditional name

@fusicoccin

IUPAC name

(2S)-2-[(1E,3R,4R,8S,9S,10R,11R,14R)-8-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

Names and Identifiers

Registration numbers

PubChem CID

46936214

CAS Number

20108-30-9

PubChem SID

46508360160965010

Registration numbers

Properties

No Data Available

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