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CAS 53729-52-5 Bruceantinol molecular structure lightbox
CAS RN: 53729-52-5

Bruceantinol

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Batchno.20250426 5mg Out of stock Inquiry
  • Product code: starshine_CAS53729-52-5
  • Purity/Analytical Methods: >99.0%
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53729-52-5 / methyl 3-(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-carboxylate

Standard CAS: 53729-52-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53729-52-5
Multi CAS
Yes
Molecular Formula
C30H38O13
Molecular Weight
606.600000
Exact Mass
606.231241
InChI
InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1
InChIKey
SREUSBYRKOPNJK-AJPRWBMOSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
13
H-bond donors
3
Molar refractivity
142.65
TPSA
192.19

LogP / Solubility

WLOGP
0.84
MLOGP
0.79
XLogP3
0.8
Consensus LogP
0.81
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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)
-5.82

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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