6,6'-Dimethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium-7',12'-diol
PubChem CID: 3246130
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6,6'-dimethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium-7',12'-diol, Chondrocurarine, N-Methyltubocurarine, N-Methyl-d-tubocurarine, N,N'-Dimethylchondrocurine, SCHEMBL41169, CHEMBL329050, STL581372, AKOS040893875, 6880-94-0, NCI60_003335, 7',12'-Dihydroxy-6,6'-dimethoxy-2,2,2',2'-tetramethyltubocuraranium, Tubocuraranium, 7',12'-dihydroxy-6,6'-dimethoxy-2,2,2',2'-tetramethyl-, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)-dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,1,14,14-tetramethyl-, (13aR,25aS)- |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,16R)-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C38H44N2O6+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXXYOLIWFSWZNP-XZWHSSHBSA-P |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 6,6'-Dimethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium-7',12'-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.32 |
| Formal Charge | 2.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 624.32 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 624.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.772910556521741 |
| Inchi | InChI=1S/C38H42N2O6/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chondrodendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients