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CAS 672945-84-5 Kansuinine E molecular structure lightbox
CAS RN: 672945-84-5

Kansuinine E

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260107 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS672945-84-5
  • Purity/Analytical Methods: >99.0%
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672945-84-5 / [(1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-9-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-8-yl] pyridine-3-carboxylate

Standard CAS: 672945-84-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
672945-84-5
Multi CAS
Yes
Molecular Formula
C41H47NO14
Molecular Weight
777.800000
Exact Mass
777.299655
InChI
InChI=1S/C41H47NO14/c1-20-18-41(56-26(7)46)29(30(20)50-23(4)43)31(51-24(5)44)21(2)32(52-25(6)45)34(54-38(48)27-14-11-10-12-15-27)37(55-39(49)28-16-13-17-42-19-28)40(8,9)36-33(53-36)22(3)35(41)47/h10-17,19-20,22,29-34,36-37H,2,18H2,1,3-9H3/t20-,22+,29+,30-,31-,32-,33+,34+,36-,37+,41+/m0/s1
InChIKey
ILKUUGNKCOAKED-DUCZBVBTSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
8
H-bond acceptors
15
Molar refractivity
193.27
TPSA
200.29

LogP / Solubility

WLOGP
4.15
MLOGP
3.73
XLogP3
4.3
Consensus LogP
4.06
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-8.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.52

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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