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CAS 37025-55-1 Carbetocin molecular structure lightbox
CAS RN: 37025-55-1

Carbetocin

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260608 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS37025-55-1
  • Purity/Analytical Methods: >99.0%
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37025-55-1 / (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-16-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide

Standard CAS: 37025-55-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
37025-55-1
Multi CAS
Yes
Molecular Formula
C45H69N11O12S
Molecular Weight
988.200000
Exact Mass
987.484788
InChI
InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
InChIKey
NSTRIRCPWQHTIA-DTRKZRJBSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
17
H-bond acceptors
13
H-bond donors
10
Molar refractivity
252.67
TPSA
364.72

LogP / Solubility

WLOGP
-2.46
MLOGP
-2.07
XLogP3
-1.3
Consensus LogP
-1.94
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
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
No
Log Kp (skin permeation)
-10.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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