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CAS 111917-59-0 Adenanthin molecular structure lightbox
CAS RN: 111917-59-0

Adenanthin

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  • Product code: starshine_CAS111917-59-0
  • Purity/Analytical Methods: >99.0%
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111917-59-0 / [(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

LEA91759 | B0005-160803 | [(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.0^{1,10.0^{4,9]hexadecanyl] acetate

Standard CAS: 111917-59-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111917-59-0
Multi CAS
Yes
Molecular Formula
C26H34O9
Molecular Weight
490.500000
Exact Mass
490.220283
SMILES
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
InChI
InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1
InChIKey
WQVYSFSBBFDGRG-FYHXSELJSA-N
Synonyms
LEA91759 B0005-160803 [(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.0^{1,10.0^{4,9]hexadecanyl] acetate

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
1
Molar refractivity
120.46
TPSA
133.27

LogP / Solubility

WLOGP
1.93
MLOGP
1.73
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-4.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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