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CAS 894412-35-2 Momordicin IV molecular structure lightbox
CAS RN: 894412-35-2

Momordicin IV

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250615 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS894412-35-2
  • Purity/Analytical Methods: >99.0%
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894412-35-2 / (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-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: 894412-35-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
894412-35-2
Multi CAS
No
Molecular Formula
C36H58O9
Molecular Weight
634.800000
Exact Mass
634.408083
InChI
InChI=1S/C36H58O9/c1-19(2)14-21(39)15-20(3)22-10-11-35(7)31-25(44-32-30(43)29(42)28(41)26(17-37)45-32)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21+,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1
InChIKey
OGYOYYHXZZLIRV-ODMNCKKZSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Fraction Csp3
0.86
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
6
Molar refractivity
168.61
TPSA
156.91

LogP / Solubility

WLOGP
3.28
MLOGP
2.94
XLogP3
3.7
Consensus LogP
3.31
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
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)
-4.26

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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