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CAS 1210299-33-4 Trigochinin C molecular structure lightbox
CAS RN: 1210299-33-4

Trigochinin C

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Batchno.20251013 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1210299-33-4
  • Purity/Analytical Methods: >99.0%
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1210299-33-4 / [(1R,2S,4S,5S,6R,8R,9S,10R,11R,13S,15S,16R,18S)-5,9-diacetyloxy-18-hydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-19-yl] benzoate

Trigochinin C | RefChem:933423 | (5,9-diacetyloxy-18-hydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo(11.3.1.16,8.111,15.01,10.02,6)nonadecan-19-yl) benzoate

Standard CAS: 1210299-33-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1210299-33-4
Multi CAS
Yes
Molecular Formula
C38H42O11
Molecular Weight
674.700000
Exact Mass
674.272712
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@]([C@@H]([C@@H]3[C@@H]([C@@]6(C([C@@]2([C@H]1OC(=O)C)O6)OC(=O)C7=CC=CC=C7)C)OC(=O)C)O[C@](O5)(O4)C8=CC=CC=C8)(C(=C)C)O)C
InChI
InChI=1S/C38H42O11/c1-19(2)35(42)29-21(4)36-26-18-20(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(36)31(35)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
VZHYQMPVSVXQOQ-FCAKIFINSA-N
Synonyms
Trigochinin C RefChem:933423 (5,9-diacetyloxy-18-hydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo(11.3.1.16,8.111,15.01,10.02,6)nonadecan-19-yl) benzoate

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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