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CAS 36138-41-7 3,4-Secolupa-4(23),20(29)-diene-3,28-dioic acid molecular structure lightbox
CAS RN: 36138-41-7

3,4-Secolupa-4(23),20(29)-diene-3,28-dioic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260613 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS36138-41-7
  • Purity/Analytical Methods: >99.0%
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36138-41-7 / (3S,4S,5R,8R,9R,10R,13S,14R,15R)-4-(2-carboxyethyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

Standard CAS: 36138-41-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36138-41-7
Multi CAS
Yes
Molecular Formula
C30H46O4
Molecular Weight
470.700000
Exact Mass
470.339610
InChI
InChI=1S/C30H46O4/c1-18(2)20-10-15-30(26(33)34)17-16-28(6)22(25(20)30)8-9-23-27(5,13-12-24(31)32)21(19(3)4)11-14-29(23,28)7/h20-23,25H,1,3,8-17H2,2,4-7H3,(H,31,32)(H,33,34)/t20-,21-,22+,23+,25+,27-,28+,29+,30-/m0/s1
InChIKey
OCFWERYSZNWGQD-RGAAFHQASA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.8
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
135.27
TPSA
74.6

LogP / Solubility

WLOGP
7.35
MLOGP
6.5
XLogP3
8.3
Consensus LogP
7.38
Log S (ESOL)
-6.99
Class (ESOL)
Insoluble
Log S (Ali)
-8.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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