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CAS 58812-37-6 Toosendanin molecular structure lightbox
CAS RN: 58812-37-6

Toosendanin

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250430 100mg In stock Shanghai Inquiry
Batchno.20260225 25mg In stock Shanghai Inquiry
Batchno.20260226 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS58812-37-6
  • Purity/Analytical Methods: >99.0%
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58812-37-6 / [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,16R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate

Standard CAS: 58812-37-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58812-37-6
Multi CAS
Yes
Molecular Formula
C30H38O11
Molecular Weight
574.600000
Exact Mass
574.241412
InChI
InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
InChIKey
NAHTXVIXCMUDLF-RFNFAWMESA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
3
Molar refractivity
136.73
TPSA
165.26

LogP / Solubility

WLOGP
1.47
MLOGP
1.34
XLogP3
0.7
Consensus LogP
1.17
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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)
-5.18

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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