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(Ile3) -Pressinoic acid

CAT: 0926-FI108688-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FI108688-01Size:10 mg
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CAS Number
34330-23-9
MDL Number
MFCD00076737
Smiles
CC[C@H] (C) C1C (=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) N) C (=O) O) CC (=O) N) CCC (=O) N
Molecular Formula
C30H44N8O10S2
Molecular Weight
740.85 g/mol
Controlled
No

Chemical Information

Tocinoic acid

oxytocin analog containing the oxytocin ring without the side chain; online & Index Medicus search OXYTOCIN/AA (75-82)

CAS Number34330-23-9
PubChem CID3082393
IUPAC Name(4R,7S,10S,16S,19R)-19-amino-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-carboxylic acid
Molecular FormulaC30H44N8O10S2
Molecular Weight740.9
XLogP-4.7
Topological Polar Surface Area366
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count50
Formal Charge0
Complexity1250
SMILES
CC[C@H](C)C1C(=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)N)C(=O)O)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C30H44N8O10S2/c1-3-14(2)24-29(46)34-18(8-9-22(32)40)26(43)36-20(11-23(33)41)27(44)37-21(30(47)48)13-50-49-12-17(31)25(42)35-19(28(45)38-24)10-15-4-6-16(39)7-5-15/h4-7,14,17-21,24,39H,3,8-13,31H2,1-2H3,(H2,32,40)(H2,33,41)(H,34,46)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48)/t14-,17-,18-,19-,20-,21-,24?/m0/s1
InChIKey
ITRWUGOBSKHPTA-LYZHYIKWSA-N
Chemical Structure
2D Structure
2D structure of Tocinoic acid
CAS: 34330-23-9
CID: 3082393
Formula: C30H44N8O10S2
MW: 740.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight740.9
XLogP3-4.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass740.26218198
Monoisotopic Mass740.26218198
Topological Polar Surface Area366 Ų
Heavy Atom Count50
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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