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CAS 49776-92-3 Lup-20(29)-ene-3β,11β-diol molecular structure lightbox
CAS RN: 49776-92-3

Lup-20(29)-ene-3β,11β-diol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS49776-92-3
  • Purity/Analytical Methods: >99.0%
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49776-92-3 / 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,12-diol

Standard CAS: 49776-92-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
49776-92-3
Multi CAS
Yes
Molecular Formula
C30H50O2
Molecular Weight
442.700000
Exact Mass
442.381081
InChI
InChI=1S/C30H50O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28-,29+,30+/m0/s1
InChIKey
CTSXUIWIOTUWDC-SWCLGKIHSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.04
TPSA
40.46

LogP / Solubility

WLOGP
7
MLOGP
6.19
XLogP3
8.5
Consensus LogP
7.23
Log S (ESOL)
-6.93
Class (ESOL)
Insoluble
Log S (Ali)
-8.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.46
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)
-0.45

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
9

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