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CAS 912917-85-2 SDZNDOYQCYOLJI-ZCCUTQAASA-N molecular structure lightbox
CAS RN: 912917-85-2

SDZNDOYQCYOLJI-ZCCUTQAASA-N

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS912917-85-2
  • Purity/Analytical Methods: >99.0%
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912917-85-2 / [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate

Standard CAS: 912917-85-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
912917-85-2
Multi CAS
Yes
Molecular Formula
C29H31CLO11
Molecular Weight
591.000000
Exact Mass
590.155490
InChI
InChI=1S/C29H31ClO11/c1-15(31)36-14-25-27(38-17(3)33)29(40-19(5)35)28(39-18(4)34)26(41-25)21-8-11-24(30)22(13-21)12-20-6-9-23(10-7-20)37-16(2)32/h6-11,13,25-29H,12,14H2,1-5H3/t25-,26+,27-,28+,29+/m1/s1
InChIKey
SDZNDOYQCYOLJI-ZCCUTQAASA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
9
H-bond acceptors
11
Molar refractivity
142.92
TPSA
140.73

LogP / Solubility

WLOGP
3.65
MLOGP
3.26
XLogP3
3.5
Consensus LogP
3.47
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.73

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
6.5

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