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2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaen-10-yl]acetic acid | SBID = 1343 | Compound |
Structure
Molecular Properties
| Interactions: | 5 | ||
| PubChem TPSA/Å2: | 297.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -7.3 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 8.0 | ||
| Number of H-Bond Acceptors: | 18.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C44H48N8O14 | ||
| M / g/mol: | 912.9 | ||
| Complexity: | 1410.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: aromatic, typical host
- Name: 2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaen-10-yl]acetic acid
- Preferred Abbreviation: 2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaen-10-yl]acetic acid
- IUPAC Name: 2-[13,29,32-tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaen-10-yl]acetic acid
- CAS:
- CID: 10772090
- InChiKey: PCQXZFIATDPNBV-UHFFFAOYSA-N
- InChi: InChI=1S/C44H48N8O14/c53-37-21-49(25-41(57)58)17-18-50(26-42(59)60)22-39(55)47-31-5-13-35(14-6-31)66-36-15-7-32(8-16-36)48-40(56)24-52(28-44(63)64)20-19-51(27-43(61)62)23-38(54)46-30-3-11-34(12-4-30)65-33-9-1-29(45-37)2-10-33/h1-16H,17-28H2,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
- CanoSmiles: C1CN(CC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)NC(=O)CN(CCN(CC(=O)NC4=CC=C(C=C4)OC5=CC=C(C=C5)NC(=O)CN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
- IsoSmiles: C1CN(CC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)NC(=O)CN(CCN(CC(=O)NC4=CC=C(C=C4)OC5=CC=C(C=C5)NC(=O)CN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
