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CAS 83314-01-6 BRYOSTATIN 1 molecular structure lightbox
CAS RN: 83314-01-6

BRYOSTATIN 1

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260613 10μg Out of stock 8-10 business days Inquiry
Batchno.20250122 10μg In stock Inquiry
  • Product code: starshine_CAS83314-01-6
  • Purity/Analytical Methods: >99.0%
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83314-01-6 / [25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octa-2,4-dienoate

Standard CAS: 83314-01-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83314-01-6
Multi CAS
Yes
Molecular Formula
C47H68O17
Molecular Weight
905.000000
Exact Mass
904.445651
InChI
InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
InChIKey
MJQUEDHRCUIRLF-TVIXENOKSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
0.68
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
4
Molar refractivity
228.33
TPSA
240.11

LogP / Solubility

WLOGP
4.28
MLOGP
3.85
XLogP3
4
Consensus LogP
4.04
Log S (ESOL)
-7.55
Class (ESOL)
Insoluble
Log S (Ali)
-10.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.18
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)
-5.2

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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