Cassaidine
PubChem CID: 5281266
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| Compound Synonyms | Cassaidine, Cassaidine [MI], 26296-41-3, UNII-5KJ90W8Y3M, 5KJ90W8Y3M, Acetic acid, 2-((1R,4aS,4bR,7S,8aR,10S,10aS)-dodecahydro-7,10-dihydroxy-1,4b,8,8-tetramethyl-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (2E)-, 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate, 8beta-Podocarpane-delta13,alpha-acetic acid, 3beta,7beta-dihydroxy-14alpha-methyl-, 2-(dimethylamino)ethyl ester, (E)-, C08669, CHEBI:3453, DTXSID40415098, Q27106086, 2-(dimethylamino)ethyl (2E)-[(13E)-3beta,7beta-dihydroxy-14alpha-methylpodocarpan-13-ylidene]acetate, 8.BETA.-PODOCARPANE-.DELTA.13,.ALPHA.-ACETIC ACID, 3.BETA.,7.BETA.-DIHYDROXY-14.ALPHA.-METHYL-, 2-(DIMETHYLAMINO)ETHYL ESTER, (E)- |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C24H41NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKPVSFQJGXEMSU-CHEGSHICSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.353 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.579 |
| Compound Name | Cassaidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.304 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 407.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.185338600000001 |
| Inchi | InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1 |
| Smiles | C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrophleum Guineense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erythrophleum Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all