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CAS 1217268-13-7 3β-(4-Hydroxybenzoyloxy)-21β,29-dihydroxyserrat-14-en-24-oic acid molecular structure lightbox
CAS RN: 1217268-13-7

3β-(4-Hydroxybenzoyloxy)-21β,29-dihydroxyserrat-14-en-24-oic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217268-13-7
  • Purity/Analytical Methods: >99.0%
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1217268-13-7 / (3S,6R,7R,8S,11R,12S,15S,16R,19R,20S,21R)-19-hydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid

Standard CAS: 1217268-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217268-13-7
Multi CAS
No
Molecular Formula
C37H52O7
Molecular Weight
608.800000
Exact Mass
608.371304
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)O)OC(=O)C6=CC=C(C=C6)O)C
InChI
InChI=1S/C37H52O7/c1-33-17-14-28-35(3,19-16-30(37(28,5)32(42)43)44-31(41)22-6-9-24(39)10-7-22)26(33)13-11-25-23(20-33)8-12-27-34(25,2)18-15-29(40)36(27,4)21-38/h6-10,25-30,38-40H,11-21H2,1-5H3,(H,42,43)/t25-,26-,27+,28+,29+,30-,33-,34+,35+,36+,37+/m0/s1
InChIKey
CMBKJSYUCWJEIW-CMFKGNOUSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
166.79
TPSA
124.29

LogP / Solubility

WLOGP
6.75
MLOGP
5.99
XLogP3
7.5
Consensus LogP
6.75
Log S (ESOL)
-7.7
Class (ESOL)
Insoluble
Log S (Ali)
-9.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.7
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)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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