CAS RN: 72629-76-6
clematoside S
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260411 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS72629-76-6
- Purity/Analytical Methods: >99.0%
72629-76-6 / (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Basic Information
CAS
72629-76-6
Multi CAS
Yes
Molecular Formula
C46H74O16
Molecular Weight
883.100000
Exact Mass
882.497686
InChI
InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1
InChIKey
IAGSHEHQJJTLLR-MYLSNVMOSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Fraction Csp3
0.93
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
9
Molar refractivity
218.57
TPSA
254.52
LogP / Solubility
WLOGP
1.98
MLOGP
1.83
XLogP3
2.1
Consensus LogP
1.97
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-8.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.01
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)
-6.7
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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