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CAS 69687-69-0 bruceoside B molecular structure lightbox
CAS RN: 69687-69-0

bruceoside B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS69687-69-0
  • Purity/Analytical Methods: >99.0%
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69687-69-0 / methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Standard CAS: 69687-69-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69687-69-0
Multi CAS
Yes
Molecular Formula
C32H42O16
Molecular Weight
682.700000
Exact Mass
682.247285
InChI
InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32?/m0/s1
InChIKey
JMEAKUYWADWLJX-NTTKDRKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
6
Molar refractivity
154.71
TPSA
245.04

LogP / Solubility

WLOGP
-2.22
MLOGP
-1.9
XLogP3
-0.9
Consensus LogP
-1.67
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

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)
-8.46

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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