[email protected]
CAS 10551-48-1 N-acetyloxytocin molecular structure lightbox
CAS RN: 10551-48-1

N-acetyloxytocin

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251108 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10551-48-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

10551-48-1 / (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-acetamido-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

N-Acetyloxytocin | Oxytocin, N-acetyl- | N(alpha)-Acetyloxytocin

Standard CAS: 10551-48-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10551-48-1
Multi CAS
Yes
Molecular Formula
C45H68N12O13S2
Molecular Weight
1049.200000
Exact Mass
1048.447023
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)NC(=O)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C45H68N12O13S2/c1-6-23(4)37-44(69)51-27(13-14-34(46)60)39(64)53-30(18-35(47)61)40(65)55-32(45(70)57-15-7-8-33(57)43(68)54-28(16-22(2)3)38(63)49-19-36(48)62)21-72-71-20-31(50-24(5)58)42(67)52-29(41(66)56-37)17-25-9-11-26(59)12-10-25/h9-12,22-23,27-33,37,59H,6-8,13-21H2,1-5H3,(H2,46,60)(H2,47,61)(H2,48,62)(H,49,63)(H,50,58)(H,51,69)(H,52,67)(H,53,64)(H,54,68)(H,55,65)(H,56,66)/t23-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1
InChIKey
RROMYFJBCBPTNU-RANNHORISA-N
Synonyms
N-Acetyloxytocin Oxytocin, N-acetyl- N(alpha)-Acetyloxytocin RefChem:162791 EUP6FN8V9H

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
18
H-bond acceptors
15
H-bond donors
12
Molar refractivity
264
TPSA
402.61

LogP / Solubility

WLOGP
-3.43
MLOGP
-2.92
XLogP3
-2.3
Consensus LogP
-2.88
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble

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)
-11.56

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us