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CAS 1631754-28-3 Carbetocin acetate molecular structure lightbox
CAS RN: 1631754-28-3

Carbetocin acetate

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250724 100mg In stock Shanghai Inquiry
Batchno.20260331 250mg In stock Shanghai Inquiry
Batchno.20260420 25mg In stock Shanghai Inquiry
Batchno.20260521 25mg / 100mg Out of stock 8-10 business days Inquiry
Batchno.20250617 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1631754-28-3
  • Purity/Analytical Methods: >99.0%
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1631754-28-3 / acetic acid;(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-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide

Standard CAS: 1631754-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1631754-28-3
Multi CAS
No
Molecular Formula
C47H73N11O14S
Molecular Weight
1048.200000
Exact Mass
1047.505917
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(=O)O
InChI
InChI=1S/C45H69N11O12S.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t25-,28-,29-,30-,31-,32-,33-,38-;/m0./s1
InChIKey
AWSBRHKQUFVWPU-AJDWMHSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
18
H-bond acceptors
14
H-bond donors
11
Molar refractivity
266.24
TPSA
399.81

LogP / Solubility

WLOGP
-2.41
MLOGP
-2.02
XLogP3
-2.41
Consensus LogP
-2.28
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
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)
-10.83

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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