CAS 138213-63-5 “1,6,2′,3′,6′-O-Pentaacetyl-3-O-trans-p-coumaroylsucrose” molecular structure

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CAS RN: 138213-63-5

“1,6,2′,3′,6′-O-Pentaacetyl-3-O-trans-p-coumaroylsucrose”

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Batchno.20251026	5mg	Out of stock	15 business days	Inquiry

Product code: starshine_CAS138213-63-5
Purity/Analytical Methods: >99.0%

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138213-63-5 / [(2S,3S,4R,5R)-2,5-bis(acetyloxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 138213-63-5 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

138213-63-5

Multi CAS

Molecular Formula

C31H38O18

Molecular Weight

698.600000

Exact Mass

698.205814

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)O)OC(=O)/C=C/C3=CC=C(C=C3)O)COC(=O)C)OC(=O)C)OC(=O)C)O

InChI

InChI=1S/C31H38O18/c1-15(32)41-12-22-25(39)27(44-18(4)35)28(45-19(5)36)30(46-22)49-31(14-43-17(3)34)29(26(40)23(48-31)13-42-16(2)33)47-24(38)11-8-20-6-9-21(37)10-7-20/h6-11,22-23,25-30,37,39-40H,12-14H2,1-5H3/b11-8+/t22-,23-,25-,26-,27+,28-,29+,30-,31+/m1/s1

InChIKey

XEULPBRTZLSETH-OZNBHJLGSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.55

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

157.39

TPSA

246.18

LogP / Solubility

WLOGP

-0.57

MLOGP

-0.44

XLogP3

-0.4

Consensus LogP

-0.47

Log S (ESOL)

-3.04

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.88

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.29

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-7.39

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

8.5

“1,6,2′,3′,6′-O-Pentaacetyl-3-O-trans-p-coumaroylsucrose”

Product Availability

138213-63-5 / [(2S,3S,4R,5R)-2,5-bis(acetyloxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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