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CAS 81348-84-7 Momordicoside K molecular structure lightbox
CAS RN: 81348-84-7

Momordicoside K

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  • Product code: starshine_CAS81348-84-7
  • Purity/Analytical Methods: >99.0%
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81348-84-7 / (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

Standard CAS: 81348-84-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81348-84-7
Multi CAS
Yes
Molecular Formula
C37H60O9
Molecular Weight
648.900000
Exact Mass
648.423733
InChI
InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+/t21-,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,35-,36+,37-/m1/s1
InChIKey
HPSVQEWDZSDXRG-ZMMZJDKESA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.86
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
5
Molar refractivity
173.4
TPSA
145.91

LogP / Solubility

WLOGP
3.93
MLOGP
3.52
XLogP3
3.7
Consensus LogP
3.72
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
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
Yes
Log Kp (skin permeation)
-3.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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