Basic information
- CAS
1631754-28-3- Standard SMILES
CC(=O)O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O- InChIKey
AWSBRHKQUFVWPU-AJDWMHSWSA-N- Molecular formula
- C47H73N11O14S
- Average molar mass
- 1,048.2 g/mol
- Monoisotopic mass
- 1,047.50591722
Names & identifiers
- Preferred name
- Carbetocin acetate
- IUPAC
- 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
- English name
- Carbetocin acetate
- Molecular formula
- C47H73N11O14S
- Molecular weight
- 1048.22
Names & synonyms
Carbetocin acetateCarbetocin (acetate)1631754-28-31936459-26-5Carbetocin acetate(37025-55-1 free base)orb1218685orb1299670SCHEMBL19745049HY-17573ADA-51582CS-0012390D81076
Show more names
Carbetocin (xacetate)Carbetocin acetate, 10 mM in DMSOCarbetocin,Carbetocin acetate,inhibit,hemorrhage,blood-brain,barrier,Inhibitor,antidepressant-like,Oxytocin Receptor,N-terminus,OXTR,postpartum,bbb(S)-1-((3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-((S)-sec-butyl)-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl)-N-((S)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide xacetate
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
Properties
Computed structural properties
- Topological polar surface area
- 425 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 18
- Heavy atoms
- 73
- Formal charge
- 0
- Complexity
- 1,880
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- solubility
- 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml,PBS (pH 7.2): 5 mg/ml
- form
- A crystalline solid
- color
- White to off-white
Chemistry & industry
Applications
UsesCarbetocin acetate, an oxytocin (OT) analogue, is an oxytocin receptor agonist with a Ki of 7.1 nM. Carbetocin acetate has high affinity to chimeric N-terminus (E1) of the oxytocin receptor (Ki=1.17 μM). Carbetocin acetate has the potential for postpartum hemorrhage research. Carbetocin acetate can crosse the blood-brain barrier and produces antidepressant-like activity via activation of oxytocin receptors in the CNS[1][2][3].
Suppliers20 total
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
杭州思诺达医药科技有限责任公司0571-87213919 17306812703 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
风咏生物（AbMole）021-10000000 13000000000 · [email protected]
Related reactions
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No reaction records under the current filter.
Compound notes
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