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CAS 72944-06-0 30-Hydroxylup-20(29)-en-3-one molecular structure lightbox
CAS RN: 72944-06-0

30-Hydroxylup-20(29)-en-3-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260413 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS72944-06-0
  • Purity/Analytical Methods: >99.0%
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72944-06-0 / (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

Standard CAS: 72944-06-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72944-06-0
Multi CAS
Yes
Molecular Formula
C30H48O2
Molecular Weight
440.700000
Exact Mass
440.365431
InChI
InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
InChIKey
ZUBZPUNHXGLZSQ-BHMAJAPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
131.06
TPSA
37.3

LogP / Solubility

WLOGP
7.21
MLOGP
6.37
XLogP3
8.3
Consensus LogP
7.29
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
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)
-0.29

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
8

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