Njzsmgygwkgbpu-pvbnjqrxsa-
PubChem CID: 5321650
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| Compound Synonyms | NJZSMGYGWKGBPU-PVBNJQRXSA-, InChI=1/C30H42O12/c1-13-21(36)12-23(39-16(4)32)29(10)24(13)25(40-17(5)33)20-11-22(38-15(3)31)14(2)30(37,28(20,8)9)27(42-19(7)35)26(29)41-18(6)34/h20-21,23-27,36-37H,1,11-12H2,2-10H3/t20-,21-,23-,24-,25+,26-,27-,29+,30-/m0/s1 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,10,13-tetraacetyloxy-5,11-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C30H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJZSMGYGWKGBPU-PVBNJQRXSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.771 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.705 |
| Compound Name | Njzsmgygwkgbpu-pvbnjqrxsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.484254800000002 |
| Inchi | InChI=1S/C30H42O12/c1-13-21(36)12-23(39-16(4)32)29(10)24(13)25(40-17(5)33)20-11-22(38-15(3)31)14(2)30(37,28(20,8)9)27(42-19(7)35)26(29)41-18(6)34/h20-21,23-27,36-37H,1,11-12H2,2-10H3/t20-,21-,23-,24-,25+,26-,27-,29+,30-/m0/s1 |
| Smiles | CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)O)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients