CAS RN: 1260252-18-3
1→4-β-oleandropyranosyl-11-O-isobutyryl-12-O-acetyltenacigenin B
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250303 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS1260252-18-3
- Purity/Analytical Methods: >99.0%
1260252-18-3 / [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylpropanoate
Basic Information
CAS
1260252-18-3
Multi CAS
No
Molecular Formula
C41H64O14
Molecular Weight
780.900000
Exact Mass
780.429607
SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4[C@@H]([C@H]([C@]7([C@]5(O6)CC[C@H]7C(=O)C)C)OC(=O)C)OC(=O)C(C)C)C)C)O)OC)O
InChI
InChI=1S/C41H64O14/c1-19(2)36(46)53-33-34-38(7)14-12-25(52-28-18-27(47-9)31(22(5)49-28)54-37-30(45)32(48-10)29(44)21(4)50-37)17-24(38)11-15-40(34)41(55-40)16-13-26(20(3)42)39(41,8)35(33)51-23(6)43/h19,21-22,24-35,37,44-45H,11-18H2,1-10H3/t21-,22-,24+,25+,26+,27-,28+,29-,30-,31-,32-,33+,34-,35-,37+,38+,39+,40+,41-/m1/s1
InChIKey
DAXMBTMYJCYTRG-IRCPNMLKSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Fraction Csp3
0.93
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
2
Molar refractivity
193.14
TPSA
178.04
LogP / Solubility
WLOGP
3.63
MLOGP
3.26
XLogP3
2.9
Consensus LogP
3.26
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-8.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.95
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-4.91
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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