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CAS 71629-92-0 10-Deacetyl molecular structure lightbox
CAS RN: 71629-92-0

10-Deacetyl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250305 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS71629-92-0
  • Purity/Analytical Methods: >99.0%
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71629-92-0 / (4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate

Standard CAS: 71629-92-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71629-92-0
Multi CAS
Yes
Molecular Formula
C29H36O10
Molecular Weight
544.600000
Exact Mass
544.230847
InChI
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3
InChIKey
YWLXLRUDGLRYDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
4
Molar refractivity
135.17
TPSA
159.82

LogP / Solubility

WLOGP
1.08
MLOGP
0.99
XLogP3
0.6
Consensus LogP
0.89
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-5.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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