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CAS 137056-72-5 3&acirc[N-(N”,N”-Dimethylaminoethane)-carbamoyl]cholesterol molecular structure lightbox
CAS RN: 137056-72-5

3&acirc[N-(N”,N”-Dimethylaminoethane)-carbamoyl]cholesterol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250826 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS137056-72-5
  • Purity/Analytical Methods: >99.0%
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137056-72-5 / [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

Standard CAS: 137056-72-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137056-72-5
Multi CAS
No
Molecular Formula
C32H56N2O2
Molecular Weight
500.800000
Exact Mass
500.434179
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCN(C)C)C)C
InChI
InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1
InChIKey
HIHOWBSBBDRPDW-PTHRTHQKSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.91
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
149.87
TPSA
41.57

LogP / Solubility

WLOGP
7.68
MLOGP
6.8
XLogP3
9
Consensus LogP
7.83
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-9.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.37
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.32

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
8.5

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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