3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-8-(2-carbamoylethyl)-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 a
AlkaPlorer ID: AK558414
Synonym: None
IUPAC Name: 3-[7-(3-amino-3-oxopropyl)-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: CC1=C2NC(=CC3=NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)O)C5CC(=O)O)C(C)(CC(=O)O)C4CCC(=O)O)C(C)(CCC(N)=O)C3CCC(=O)O)C(C)(C)C2CCC(=O)O
InChI: InChI=1S/C46H63N5O13/c1-22-37-25(10-13-32(55)56)42(3,4)29(49-37)20-28-24(9-12-31(53)54)43(5,17-15-30(47)52)39(48-28)23(2)38-26(11-14-33(57)58)45(7,21-36(63)64)46(8,51-38)41-27(19-35(61)62)44(6,40(22)50-41)18-16-34(59)60/h20,24-27,41,49H,9-19,21H2,1-8H3,(H2,47,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKey: WIBHLQKPBQSSMJ-UHFFFAOYSA-N
Source
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Properties Information
Molecule Weight: 894.0319999999998
TPSA？: 316.00000000000006
MolLogP？: 5.710200000000005
Number of H-Donors: 8
Number of H-Acceptors: 11
RingCount: 5
Activities Information
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