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CAS 1501943-06-1 Trigothysoid L molecular structure lightbox
CAS RN: 1501943-06-1

Trigothysoid L

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250809 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1501943-06-1
  • Purity/Analytical Methods: >99.0%
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1501943-06-1 / [(1R,2S,3S,4R,6R,7S,8S,10S,11R,12R,13S,15R,17S,19R)-3,7-diacetyloxy-11-hydroxy-4,8,12-trimethyl-15-phenyl-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-19-yl] benzoate

Standard CAS: 1501943-06-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1501943-06-1
Multi CAS
No
Molecular Formula
C38H42O11
Molecular Weight
674.700000
Exact Mass
674.272712
SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@H]4[C@]5([C@@H]([C@@H]3[C@@H]([C@@]6([C@H]([C@@]2([C@H]1OC(=O)C)O6)OC(=O)C7=CC=CC=C7)C)OC(=O)C)O[C@@](O4)(O5)C8=CC=CC=C8)C(=C)C)C)O
InChI
InChI=1S/C38H42O11/c1-19(2)36-29-21(4)35(42)26-18-20(3)28(43-22(5)39)37(26)33(45-32(41)24-14-10-8-11-15-24)34(7,48-37)30(44-23(6)40)27(35)31(36)47-38(46-29,49-36)25-16-12-9-13-17-25/h8-17,20-21,26-31,33,42H,1,18H2,2-7H3/t20-,21+,26-,27-,28-,29-,30-,31+,33+,34+,35-,36-,37+,38+/m0/s1
InChIKey
WNPJCCBGGBXPSC-QEDJMQNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
1
Molar refractivity
170.35
TPSA
136.05

LogP / Solubility

WLOGP
4.21
MLOGP
3.76
XLogP3
4.4
Consensus LogP
4.12
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-8.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
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)
-3.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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