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CAS 637349-03-2 Pseudoprotogracillin molecular structure lightbox
CAS RN: 637349-03-2

Pseudoprotogracillin

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  • Product code: starshine_CAS637349-03-2
  • Purity/Analytical Methods: >99.0%
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637349-03-2 / (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 637349-03-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
637349-03-2
Multi CAS
Yes
Molecular Formula
C51H82O22
Molecular Weight
1047.200000
Exact Mass
1046.529774
InChI
InChI=1S/C51H82O22/c1-20(19-65-46-41(62)39(60)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-42(63)38(59)34(55)22(3)66-47)44(37(58)32(18-54)71-49)72-48-43(64)40(61)36(57)31(17-53)70-48/h7,20,22,24-27,29-49,52-64H,6,8-19H2,1-5H3/t20-,22+,24+,25-,26+,27+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50+,51+/m1/s1
InChIKey
JNZLXJWNXMGDGS-CRPAHPMISA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.92
Rotatable bonds
15
H-bond acceptors
22
H-bond donors
13
Molar refractivity
248.76
TPSA
346.06

LogP / Solubility

WLOGP
-2.06
MLOGP
-1.71
XLogP3
-1
Consensus LogP
-1.59
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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