CAS 384329-61-7|P57AS3|(1S,2R,5S,10R,11S,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]ox...

General Information

Structure

Molecular Formula

C₄₇H₇₄O₁₅

Molecular Mass

879.08146

Exact Mass

878.50277167

Charge

InChI

InChI=1S/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)18-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3/t25-,26-,27-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+/m1/s1

InChIKey

CBMQKMMZBOSHHP-JNUIOYFISA-N

Canonic Smiles

CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)/C(=C/C)/C)[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O)C

Isomeric Smiles

O=C(C)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C(=C/C)/C)C[C@H]1[C@H]2CC=C2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OC)[C@H]5O)C)[C@@H](OC)C4)C)[C@@H](OC)C3)CC[C@]12C

Calculated Properties

JChem

Acid pKa

12.288877

H Acceptors

H Donor

LogD (pH = 5.5)

5.041017

LogD (pH = 7.4)

5.041012

Log P

5.041017

Molar Refractivity

224.3941

Polarizability

90.78591

Polar Surface Area

187.13

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1S,2R,5S,10R,11S,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 2-methylbut-2-enoate

Synonyms

P57AS3P57 (glycoside)P57

IUPAC name

Names and Identifiers

Registration numbers

Chemspider ID

8138385

Wikipedia Title

P57_(glycoside)

PubChem CID

9962786

CAS Number