3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-3,8-bis(carbamoylmethyl)-9,14,18-tris(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-4-yl]propanoic ac
AlkaPlorer ID: AK551008
Synonym: None
IUPAC Name: 3-[2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
Structure
SMILES: CC1=C2NC(=CC3=NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)O)C5CC(=O)O)C(C)(CC(=N)O)C4CCC(=O)O)C(C)(CC(=N)O)C3CCC(=O)O)C(C)(C)C2CCC(=O)O
InChI: InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)
InChIKey: VQSDHOVPGHJMRS-UHFFFAOYSA-N
Reference
Struktur metallfreier Corrinoide ausRhodopseudomonas sphaeroides
LOTUS: LTS0045242
COCONUT: CNP0133296.1
Source
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Properties Information
Molecule Weight: 879.021
TPSA？: 323.77000000000004
MolLogP？: 6.820740000000005
Number of H-Donors: 10
Number of H-Acceptors: 11
RingCount: 5
Activities Information
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