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CAS 1900703-79-8 Leptabiside A molecular structure lightbox
CAS RN: 1900703-79-8

Leptabiside A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250504 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1900703-79-8
  • Purity/Analytical Methods: >99.0%
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1900703-79-8 / [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 1900703-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1900703-79-8
Multi CAS
No
Molecular Formula
C29H34O16
Molecular Weight
638.600000
Exact Mass
638.184685
SMILES
CC(=O)C1=C(C(=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C29H34O16/c1-10(31)16-21(36)17(28-26(41)24(39)19(34)13(8-30)44-28)23(38)18(22(16)37)29-27(42)25(40)20(35)14(45-29)9-43-15(33)7-4-11-2-5-12(32)6-3-11/h2-7,13-14,19-20,24-30,32,34-42H,8-9H2,1H3/b7-4+/t13-,14-,19-,20-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKey
MSLSWPAAVDZZIW-GGFGXKLCSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
16
H-bond donors
11
Molar refractivity
147.9
TPSA
284.36

LogP / Solubility

WLOGP
-1.99
MLOGP
-1.7
XLogP3
-2.1
Consensus LogP
-1.93
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-8.03

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
9.5

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