CAS 23110-15-8|Fumagillin|(2E,4E,6E,8E)-10-{[(1S,2S,4S)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid|(2E,4...

General Information

Structure

Molecular Formula

C₂₆H₃₆O₇

Molecular Mass

460.55984

Exact Mass

460.24610349

Charge

InChI

InChI=1S/C26H36O7/c1-18(2)14-15-20-26(4,33-20)24-23(31-5)19(16-17-25(24,3)30)32-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-14,19-20,23-24,30H,15-17H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t19-,20+,23+,24?,25-,26-/m0/s1

InChIKey

XXVWUXWNPOXVQB-GJNCDYHDSA-N

Canonic Smiles

CO[C@@H]1[C@H](CC[C@](C1[C@@]1(C)O[C@@H]1CC=C(C)C)(C)O)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O

Isomeric Smiles

CO[C@@H]1[C@H](CC[C@](C)(O)C1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O

Calculated Properties

JChem

Acid pKa

4.884221

H Acceptors

H Donor

LogD (pH = 5.5)

3.2244115

LogD (pH = 7.4)

1.4569262

Log P

3.9338615

Molar Refractivity

130.3412

Polarizability

49.249138

Polar Surface Area

105.59

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

4.45

LOG S

-4.84

Solubility (Water)

6.73e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Fumagillin

IUPAC Traditional name

(2E,4E,6E,8E)-10-{[(1S,2S,4S)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

IUPAC name

(2E,4E,6E,8E)-10-{[(1S,2S,4S)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

Names and Identifiers

Registration numbers

PubChem SID

46505331160965817

CAS Number

23110-15-8

PubChem CID

46936444

Registration numbers

Properties

No Data Available

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