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CAS 57701-86-7 kansuinin A molecular structure lightbox
CAS RN: 57701-86-7

kansuinin A

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  • Product code: starshine_CAS57701-86-7
  • Purity/Analytical Methods: >99.0%
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57701-86-7 / [(1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-10-yl] benzoate

Standard CAS: 57701-86-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57701-86-7
Multi CAS
Yes
Molecular Formula
C37H46O15
Molecular Weight
730.800000
Exact Mass
730.283671
InChI
InChI=1S/C37H46O15/c1-17-16-36(51-24(8)42)26(28(17)46-20(4)38)29(47-21(5)39)18(2)30(48-22(6)40)31(50-34(44)25-14-12-11-13-15-25)33(49-23(7)41)35(9,10)32-27(43)19(3)37(36,45)52-32/h11-15,17,19,26,28-33,45H,2,16H2,1,3-10H3/t17-,19+,26+,28-,29-,30-,31+,32-,33+,36+,37+/m0/s1
InChIKey
VKHCUWUNVKZFBM-PNKWBUBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
1
Molar refractivity
176.54
TPSA
204.33

LogP / Solubility

WLOGP
2.79
MLOGP
2.51
XLogP3
2.9
Consensus LogP
2.73
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.2

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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