CAS RN: 152685-91-1
cimiside B
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- Product code: starshine_CAS152685-91-1
- Purity/Analytical Methods: >99.0%
152685-91-1 / (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-4-yl]oxyoxane-3,4,5-triol
Basic Information
CAS
152685-91-1
Multi CAS
No
Molecular Formula
C40H64O13
Molecular Weight
752.900000
Exact Mass
752.434692
SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C)O2)C(C)(C)O
InChI
InChI=1S/C40H64O13/c1-18-14-21-30(35(4,5)47)53-40(52-21)29(18)36(6)12-13-39-17-38(39)11-10-24(34(2,3)22(38)8-9-23(39)37(36,7)33(40)46)50-32-27(45)28(20(42)16-49-32)51-31-26(44)25(43)19(41)15-48-31/h18-33,41-47H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,36-,37-,38-,39+,40+/m1/s1
InChIKey
FQXVWSGUAKXSLO-CKLOPMIDSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
13
H-bond donors
7
Molar refractivity
185.47
TPSA
196.99
LogP / Solubility
WLOGP
1.58
MLOGP
1.46
XLogP3
2.2
Consensus LogP
1.75
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble
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)
-6.19
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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- Product Code: starshine_CAS152721-37-4
- Purity/Analytical method: >99.0%
