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CAS 85372-69-6 3β-Hydroxy-7β,25-dimethoxycucurbita-5,23-dien-19-al molecular structure lightbox
CAS RN: 85372-69-6

3β-Hydroxy-7β,25-dimethoxycucurbita-5,23-dien-19-al

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260418 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS85372-69-6
  • Purity/Analytical Methods: >99.0%
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85372-69-6 / (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

Standard CAS: 85372-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85372-69-6
Multi CAS
No
Molecular Formula
C32H52O4
Molecular Weight
500.800000
Exact Mass
500.386560
InChI
InChI=1S/C32H52O4/c1-21(11-10-15-28(2,3)36-9)22-14-16-31(7)27-25(35-8)19-24-23(12-13-26(34)29(24,4)5)32(27,20-33)18-17-30(22,31)6/h10,15,19-23,25-27,34H,11-14,16-18H2,1-9H3/b15-10+/t21-,22-,23-,25+,26+,27+,30-,31+,32-/m1/s1
InChIKey
RJZHRGIIKCKCRF-NUDRNVDMSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.84
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
145.56
TPSA
55.76

LogP / Solubility

WLOGP
6.76
MLOGP
5.99
XLogP3
5.8
Consensus LogP
6.18
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
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)
-0.97

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
9

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