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CAS 90332-64-2 DEACETYL-7-XYLOSYLCEPHALOMANNINE, 10-(RG) molecular structure lightbox
CAS RN: 90332-64-2

DEACETYL-7-XYLOSYLCEPHALOMANNINE, 10-(RG)

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  • Product code: starshine_CAS90332-64-2
  • Purity/Analytical Methods: >99.0%
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90332-64-2 / [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 90332-64-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90332-64-2
Multi CAS
Yes
Molecular Formula
C48H59NO17
Molecular Weight
922.000000
Exact Mass
921.378299
InChI
InChI=1S/C48H59NO17/c1-8-23(2)41(57)49-33(26-15-11-9-12-16-26)36(54)43(59)63-29-20-48(60)40(65-42(58)27-17-13-10-14-18-27)38-46(7,39(56)35(53)32(24(29)3)45(48,5)6)30(19-31-47(38,22-62-31)66-25(4)50)64-44-37(55)34(52)28(51)21-61-44/h8-18,28-31,33-38,40,44,51-55,60H,19-22H2,1-7H3,(H,49,57)/b23-8+/t28-,29+,30+,31-,33+,34+,35-,36-,37-,38+,40+,44+,46-,47+,48-/m1/s1
InChIKey
YAOWLIDDDUBAEI-ZVZSAYPQSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
11
H-bond acceptors
17
H-bond donors
7
Molar refractivity
228.43
TPSA
274.14

LogP / Solubility

WLOGP
1.28
MLOGP
1.21
XLogP3
-0.1
Consensus LogP
0.8
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.43

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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