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CAS 654663-85-1 Acantrifoic acid A molecular structure lightbox
CAS RN: 654663-85-1

Acantrifoic acid A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS654663-85-1
  • Purity/Analytical Methods: >99.0%
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654663-85-1 / 9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid

Standard CAS: 654663-85-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
654663-85-1
Multi CAS
Yes
Molecular Formula
C32H48O7
Molecular Weight
544.700000
Exact Mass
544.340004
InChI
InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
InChIKey
LIKVRUAPPXCRHS-ZESURFQCSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.84
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
145.53
TPSA
121.13

LogP / Solubility

WLOGP
5.7
MLOGP
5.06
XLogP3
6.2
Consensus LogP
5.65
Log S (ESOL)
-6.48
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
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)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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