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CAS 20735-79-9 Torvoside D molecular structure lightbox
CAS RN: 20735-79-9

Torvoside D

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Batchno.20251203 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20735-79-9
  • Purity/Analytical Methods: >99.0%
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20735-79-9 / (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol

Standard CAS: 20735-79-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20735-79-9
Multi CAS
No
Molecular Formula
C38H62O13
Molecular Weight
726.900000
Exact Mass
726.419042
SMILES
C[C@@H]1C[C@@H]([C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)C)OC1)O
InChI
InChI=1S/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3/t16-,17+,18-,19+,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37+,38-/m1/s1
InChIKey
FOCICMJCJFCWOL-HHNKQYMFSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
13
H-bond donors
7
Molar refractivity
178.35
TPSA
196.99

LogP / Solubility

WLOGP
1.05
MLOGP
0.99
XLogP3
1.6
Consensus LogP
1.21
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly 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)
-6.41

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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