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CAS 227011-48-5 “9-Deacetyl-9-benzoyl-10-debenzoyl-4β,20-epoxytaxchinin A” molecular structure lightbox
CAS RN: 227011-48-5

“9-Deacetyl-9-benzoyl-10-debenzoyl-4β,20-epoxytaxchinin A”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS227011-48-5
  • Purity/Analytical Methods: >99.0%
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227011-48-5 / [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-5-yl] benzoate

Standard CAS: 227011-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
227011-48-5
Multi CAS
No
Molecular Formula
C31H40O11
Molecular Weight
588.600000
Exact Mass
588.257062
SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(36)25(42-27(37)18-10-8-7-9-11-18)29(6)21(40-16(2)32)12-20(35)31(14-39-31)24(29)26(30)41-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21-,23+,24-,25-,26-,29+,30-,31+/m0/s1
InChIKey
VXDWKDPOYAZLDR-TWEGWBIASA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
4
Molar refractivity
145.72
TPSA
172.35

LogP / Solubility

WLOGP
1.44
MLOGP
1.32
XLogP3
0.2
Consensus LogP
0.99
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.29

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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