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CAS 156791-81-0 Iristectorene B molecular structure lightbox
CAS RN: 156791-81-0

Iristectorene B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250505 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS156791-81-0
  • Purity/Analytical Methods: >99.0%
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156791-81-0 / 3-[(1R,2S,3S,6Z)-3-hydroxy-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate

Standard CAS: 156791-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156791-81-0
Multi CAS
No
Molecular Formula
C44H76O5
Molecular Weight
685.100000
Exact Mass
684.569276
SMILES
CCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)\C=O)/CC[C@]([C@@]1(C)CC/C=C(\C)/[C@@H](C/C=C(\C)/CCC=C(C)C)O)(C)O
InChI
InChI=1S/C44H76O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h23,25,28,34,40-41,46,48H,9-22,24,26-27,29-33H2,1-8H3/b36-28+,37-25+,39-38-/t40-,41-,43+,44+/m1/s1
InChIKey
UHFDAENQNSFKSB-UAOBIYCZSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.77
Rotatable bonds
26
H-bond acceptors
5
H-bond donors
2
Molar refractivity
207.53
TPSA
83.83

LogP / Solubility

WLOGP
11.86
MLOGP
10.5
XLogP3
12.6
Consensus LogP
11.65
Log S (ESOL)
-9.85
Class (ESOL)
Insoluble
Log S (Ali)
-13.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.52

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
6

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