CAS RN: 16727-30-3
MALVIN CHLORIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS16727-30-3
- Purity/Analytical Methods: >99.0%
16727-30-3 / (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
Basic Information
CAS
16727-30-3
Multi CAS
No
Molecular Formula
C29H35ClO17
Molecular Weight
691.000000
Exact Mass
690.156277
SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O.[Cl-]
InChI
InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1
InChIKey
RHKJIVJBQJXLBY-FTIBDFQESA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
16
H-bond donors
10
Molar refractivity
151.28
TPSA
268.98
LogP / Solubility
WLOGP
-4.83
MLOGP
-4.19
XLogP3
-4.83
Consensus LogP
-4.62
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
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)
-10.36
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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