CAS RN: 1053189-53-9
Neocaesalpin O
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251118 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1053189-53-9
- Purity/Analytical Methods: >99.0%
1053189-53-9 / [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
Neocaesalpin O | [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate | ((1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho(2,1-f)(1)benzofuran-1-yl) acetate
Basic Information
CAS
1053189-53-9
Multi CAS
Yes
Molecular Formula
C26H34O10
Molecular Weight
506.500000
Exact Mass
506.215197
SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C=C4C(=CC(=O)O4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C
InChI
InChI=1S/C26H34O10/c1-12(27)33-18-8-9-23(4,5)26(32)22(35-14(3)29)21(34-13(2)28)20-16(24(18,26)6)10-17-15(25(20,7)31)11-19(30)36-17/h10-11,16,18,20-22,31-32H,8-9H2,1-7H3/t16-,18-,20-,21+,22-,24-,25+,26+/m0/s1
InChIKey
XKLBSFHFNUCCKY-UXYMEOMDSA-N
Synonyms
Neocaesalpin O
[(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
((1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho(2,1-f)(1)benzofuran-1-yl) acetate
RefChem:165124
orb1681131
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.69
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
2
Molar refractivity
122.6
TPSA
145.66
LogP / Solubility
WLOGP
1.72
MLOGP
1.55
XLogP3
0.9
Consensus LogP
1.39
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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)
-4.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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