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CAS 948038-36-6 Bruceantinol A molecular structure lightbox
CAS RN: 948038-36-6

Bruceantinol A

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Batchno.20251210 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS948038-36-6
  • Purity/Analytical Methods: >99.0%
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948038-36-6 / (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid

Standard CAS: 948038-36-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
948038-36-6
Multi CAS
Yes
Molecular Formula
C29H36O13
Molecular Weight
592.600000
Exact Mass
592.215591
InChI
InChI=1S/C29H36O13/c1-11(26(4,5)42-13(3)30)7-17(32)41-20-22-28-10-39-29(22,25(37)38)23(35)19(34)21(28)27(6)9-15(31)18(33)12(2)14(27)8-16(28)40-24(20)36/h7,14,16,19-23,33-35H,8-10H2,1-6H3,(H,37,38)/b11-7+/t14-,16+,19+,20+,21+,22+,23-,27-,28+,29-/m0/s1
InChIKey
HPJCIKYCFBCHLF-IVOVFOCPSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
4
Molar refractivity
138.27
TPSA
203.19

LogP / Solubility

WLOGP
0.75
MLOGP
0.71
XLogP3
0.5
Consensus LogP
0.65
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly 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)
-5.8

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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