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CAS 81720-10-7 9,10-DEEPITHIO-9,10-DIDEHYDRO-35-METHYL-ACANTHIFOLICIN molecular structure lightbox
CAS RN: 81720-10-7

9,10-DEEPITHIO-9,10-DIDEHYDRO-35-METHYL-ACANTHIFOLICIN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 100μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81720-10-7
  • Purity/Analytical Methods: >99.0%
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81720-10-7 / 3-[2-[4-[2-[3-(3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-4-hydroxy-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid

Standard CAS: 81720-10-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81720-10-7
Multi CAS
Yes
Molecular Formula
C45H70O13
Molecular Weight
819.000000
Exact Mass
818.481642
InChI
InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m1/s1
InChIKey
CLBIEZBAENPDFY-HNXGFDTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.84
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
5
Molar refractivity
212.16
TPSA
182.83

LogP / Solubility

WLOGP
5.46
MLOGP
4.88
XLogP3
3.8
Consensus LogP
4.71
Log S (ESOL)
-7.7
Class (ESOL)
Insoluble
Log S (Ali)
-10.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.72
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-3.84

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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