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Sodefrin

CAT: 0926-FS108712-03Size: 5000 μgDry Ice: NoHazardous: No
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CAT#:0926-FS108712-03Size:5000 μg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
161928-96-7
Synonyms
H-Ser-Ile-Pro-Ser-Lys-Asp-Ala-Leu-Leu-Lys-OH; H-SIPSKDALLK-OH
MDL Number
MFCD00678073
Smiles
CC[C@H] (C) [C@@H] (C (=O) N1CCC[C@H]1C (=O) N[C@@H] (CO) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CC (=O) O) C (=O) N[C@@H] (C) C (=O) N[C@@H] (CC (C) C) C (=O) N[C@@H] (CC (C) C) C (=O) N[C@@H] (CCCCN) C (=O) O) NC (=O) [C@H] (CO) N
Molecular Formula
C48H86N12O15
Molecular Weight
1,071.27 g/mol
Controlled
No

Chemical Information

Sodefrin

Sodefrin has been reported in Cynops pyrrhogaster with data available.

CAS Number161928-96-7
PubChem CID101031912
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
Molecular FormulaC48H86N12O15
Molecular Weight1071.3
XLogP-6.7
Topological Polar Surface Area446
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count36
Heavy Atom Count75
Formal Charge0
Complexity1930
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)N
InChI
InChI=1S/C48H86N12O15/c1-8-27(6)38(59-40(66)29(51)23-61)47(73)60-19-13-16-36(60)46(72)58-35(24-62)45(71)53-30(14-9-11-17-49)41(67)57-34(22-37(63)64)42(68)52-28(7)39(65)55-32(20-25(2)3)44(70)56-33(21-26(4)5)43(69)54-31(48(74)75)15-10-12-18-50/h25-36,38,61-62H,8-24,49-51H2,1-7H3,(H,52,68)(H,53,71)(H,54,69)(H,55,65)(H,56,70)(H,57,67)(H,58,72)(H,59,66)(H,63,64)(H,74,75)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,38-/m0/s1
InChIKey
FEDVAMPMWFINFV-APUTZNCMSA-N
Chemical Structure
2D Structure
2D structure of Sodefrin
CAS: 161928-96-7
CID: 101031912
Formula: C48H86N12O15
MW: 1071.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1071.3
XLogP3-6.7
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count36
Exact Mass1070.63356008
Monoisotopic Mass1070.63356008
Topological Polar Surface Area446 Ų
Heavy Atom Count75
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19066598-01Sodefrin
PE-102048-01Sodefrin Peptide
SP-102048-5Sodefrin (AA: Ser-Ile-Pro-Ser-Lys-Asp-Ala-Leu-Leu-Lys) (MW: 1071.28)

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