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CAS 108885-68-3 Taccalonolide A molecular structure lightbox
CAS RN: 108885-68-3

Taccalonolide A

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  • Product code: starshine_CAS108885-68-3
  • Purity/Analytical Methods: >99.0%
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108885-68-3 / [(1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14,25-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl] acetate

Taccalonolide A | [(1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14,25-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl] acetate | ((1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14,25-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo(13.10.0.02,12.05,11.07,9.016,24.019,23)pentacos-18-en-13-yl) acetate

Standard CAS: 108885-68-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108885-68-3
Multi CAS
Yes
Molecular Formula
C36H46O14
Molecular Weight
702.700000
Exact Mass
702.288756
SMILES
C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C
InChI
InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1
InChIKey
PTTJLTMUKRRHAT-VJAKQJMOSA-N
Synonyms
Taccalonolide A [(1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14,25-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl] acetate ((1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14,25-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo(13.10.0.02,12.05,11.07,9.016,24.019,23)pentacos-18-en-13-yl) acetate RefChem:187100 (2R,3R,5S)-2-(1-hydroxy-1-methyl-ethyl)-5-((3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)tetrahydropyran-3-ol

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
14
H-bond donors
2
Molar refractivity
165.73
TPSA
201.56

LogP / Solubility

WLOGP
1.41
MLOGP
1.3
XLogP3
1.7
Consensus LogP
1.47
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.88
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)
-6

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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