CAS 94513-55-0|9,21-DEHYDRORYANODINE|(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0?,?.0?,??.0??,??]pentadecan-...

General Information

Structure

Molecular Formula

C₂₅H₃₃NO₉

Molecular Mass

491.53082

Exact Mass

491.21553164

Charge

InChI

InChI=1S/C25H33NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1

InChIKey

BPFNBBLVUYSFRK-OHEPIYSBSA-N

Canonic Smiles

C=C1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)[C@@H]([C@]4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O

Isomeric Smiles

CC(C)[C@]1([C@H]([C@]2([C@@]3(C)C[C@]4([C@]1(C)[C@@]2([C@]1([C@@H](C(=C)CC[C@]31O)O)O4)O)O)O)OC(=O)c1ccc[nH]1)O

Calculated Properties

JChem

Acid pKa

11.21829

H Acceptors

H Donor

LogD (pH = 5.5)

-0.16784081

LogD (pH = 7.4)

-0.16790581

Log P

-0.16783997

Molar Refractivity

118.7634

Polarizability

48.153187

Polar Surface Area

172.7

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

9,21-DEHYDRORYANODINE

IUPAC name

(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0?,?.0?,??.0??,??]pentadecan-12-yl 1H-pyrrole-2-carboxylate

IUPAC Traditional name

(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-7,10-dimethyl-3-methylidene-15-oxapentacyclo[7.5.1.0?,?.0?,??.0??,??]pentadecan-12-yl 1H-pyrrole-2-carboxylate

Names and Identifiers

Registration numbers

CAS Number

94513-55-0

PubChem CID

125168

PubChem SID

162092805

Registration numbers

Properties

Safety Information

MSDS Link