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CAS 329975-47-5 3,4-Secocucurbita-4,24-diene-3,26,29-trioic acid molecular structure lightbox
CAS RN: 329975-47-5

3,4-Secocucurbita-4,24-diene-3,26,29-trioic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260204 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS329975-47-5
  • Purity/Analytical Methods: >99.0%
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329975-47-5 / 6-[6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

Standard CAS: 329975-47-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
329975-47-5
Multi CAS
Yes
Molecular Formula
C30H46O6
Molecular Weight
502.700000
Exact Mass
502.329439
InChI
InChI=1S/C30H46O6/c1-18(8-7-9-19(2)26(33)34)22-14-15-30(6)24-12-10-21(20(3)27(35)36)23(11-13-25(31)32)28(24,4)16-17-29(22,30)5/h9,18,22-24H,7-8,10-17H2,1-6H3,(H,31,32)(H,33,34)(H,35,36)
InChIKey
MLKGNOBMWJPGDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.77
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
139.49
TPSA
111.9

LogP / Solubility

WLOGP
6.95
MLOGP
6.15
XLogP3
6.9
Consensus LogP
6.67
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-8.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.77
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)
-0.85

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
7.5

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