CAS 2752-65-0|4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15...

General Information

Structure

Molecular Formula

C₃₈H₄₄O₈

Molecular Mass

628.75116

Exact Mass

628.30361837

Charge

InChI

InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/t23-,27?,36-,37+,38-/m1/s1

InChIKey

GEZHEQNLKAOMCA-QSNZZALHSA-N

Canonic Smiles

CC(=CCc1c2O[C@]34[C@@]5(C/C=C(/C(=O)O)\C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C

Isomeric Smiles

O=C1C2=C[C@H]3C(=O)[C@@]4(OC([C@@H]([C@]24Oc2c1c(O)c1C=C[C@@](Oc1c2CC=C(C)C)(C)CCC=C(C)C)C3)(C)C)C/C=C(/C(=O)O)\C

Calculated Properties

JChem

Acid pKa

3.7568264

H Acceptors

H Donor

LogD (pH = 5.5)

6.039832

LogD (pH = 7.4)

4.5002728

Log P

7.783757

Molar Refractivity

179.1616

Polarizability

67.7759

Polar Surface Area

119.36

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

IUPAC Traditional name