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CAS 1900703-81-2 Leptabiside C molecular structure lightbox
CAS RN: 1900703-81-2

Leptabiside C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1900703-81-2
  • Purity/Analytical Methods: >99.0%
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1900703-81-2 / [(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-phenylprop-2-enoate

Standard CAS: 1900703-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1900703-81-2
Multi CAS
No
Molecular Formula
C29H34O15
Molecular Weight
622.600000
Exact Mass
622.189770
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=CC=C3)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C29H34O15/c1-11(31)16-21(35)17(28-26(40)24(38)19(33)13(9-30)43-28)23(37)18(22(16)36)29-27(41)25(39)20(34)14(44-29)10-42-15(32)8-7-12-5-3-2-4-6-12/h2-8,13-14,19-20,24-30,33-41H,9-10H2,1H3/b8-7+/t13-,14-,19-,20-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKey
FUAIIEXBTCVGEO-SKCNKXEMSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
10
Molar refractivity
146.23
TPSA
264.13

LogP / Solubility

WLOGP
-1.7
MLOGP
-1.45
XLogP3
-1.7
Consensus LogP
-1.62
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-7.72

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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