3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-8-(carbamoylmethyl)-9,14,18-tris(2-carboxyethyl)-3,19-bis(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: AK119106
Synonym: None
IUPAC Name: 3-[(1R,2S,3S,5Z,7S,8S,13S,14Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-2,18-bis(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
Structure
SMILES: C/C1=C2/N/C(=C\C3=N/C(=C(/C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)[C@@](C)(CC(=N)O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O
InChI: InChI=1S/C45H61N5O13/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKey: QYXYPJXUCISJKT-JMRIOVOXSA-N
Reference
Struktur metallfreier Corrinoide ausRhodopseudomonas sphaeroides
PubChem CID: 162904781
LOTUS: LTS0248978
SuperNatural Ⅲ: SN0318939-02
Source
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Properties Information
Molecule Weight: 880.005
TPSA？: 316.99
MolLogP？: 6.370070000000005
Number of H-Donors: 9
Number of H-Acceptors: 11
RingCount: 5
Activities Information
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