![CAS 103629-72-7 [16α,23,28-Trihydroxy-5α-oleana-11,13(18)-dien-3β-yl]6-deoxy-β-D-galactopyranoside molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/103629-72-7.gif)
CAS RN: 103629-72-7
[16α,23,28-Trihydroxy-5α-oleana-11,13(18)-dien-3β-yl]6-deoxy-β-D-galactopyranoside
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS103629-72-7
- Purity/Analytical Methods: >99.0%
103629-72-7 / (2R,3R,4S,5R,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol
Prosaikogenin D | [16alpha,23,28-Trihydroxy-5alpha-oleana-11,13(18)-dien-3beta-yl]6-deoxy-beta-D-galactopyranoside
Basic Information
CAS
103629-72-7
Multi CAS
Yes
Molecular Formula
C36H58O8
Molecular Weight
618.800000
Exact Mass
618.413169
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O)O
InChI
InChI=1S/C36H58O8/c1-20-27(40)28(41)29(42)30(43-20)44-26-11-12-32(4)23(33(26,5)18-37)10-13-34(6)24(32)9-8-21-22-16-31(2,3)14-15-36(22,19-38)25(39)17-35(21,34)7/h8-9,20,23-30,37-42H,10-19H2,1-7H3/t20-,23-,24-,25-,26+,27+,28+,29-,30+,32+,33+,34-,35-,36-/m1/s1
InChIKey
UAUUFLADFXKYAU-WQPKRVEVSA-N
Synonyms
Prosaikogenin D
[16alpha,23,28-Trihydroxy-5alpha-oleana-11,13(18)-dien-3beta-yl]6-deoxy-beta-D-galactopyranoside
Computed Properties
Structural Parameters
Heavy atom count
44
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
6
Molar refractivity
166.13
TPSA
139.84
LogP / Solubility
WLOGP
3.86
MLOGP
3.44
XLogP3
4.1
Consensus LogP
3.8
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
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
Yes
Log Kp (skin permeation)
-3.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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