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CAS 93460-55-0 8－Deacetyl-yunaconitine molecular structure lightbox
CAS RN: 93460-55-0

8－Deacetyl-yunaconitine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS93460-55-0
  • Purity/Analytical Methods: >99.0%
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93460-55-0 / [11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Standard CAS: 93460-55-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93460-55-0
Multi CAS
Yes
Molecular Formula
C33H47NO10
Molecular Weight
617.700000
Exact Mass
617.319997
InChI
InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3
InChIKey
DHVYLCVNTWPXSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
3
Molar refractivity
156.08
TPSA
136.38

LogP / Solubility

WLOGP
1.12
MLOGP
1.03
XLogP3
0.6
Consensus LogP
0.92
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.7

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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