(2S,3R,4R,6aR,8S,8aR,10S,12aS,14bR)-2,3,8,10-tetrahydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
PubChem CID: 5320632
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| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4R,6aR,8S,8aR,10S,12aS,14bR)-2,3,8,10-tetrahydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGNAEYFEAUVDAJ-KPQHJCPYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.276 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.114 |
| Compound Name | (2S,3R,4R,6aR,8S,8aR,10S,12aS,14bR)-2,3,8,10-tetrahydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.423378000000003 |
| Inchi | InChI=1S/C30H46O8/c1-25(2)11-16-15-7-8-18-26(3)12-17(31)22(34)29(6,23(35)36)19(26)9-10-27(18,4)28(15,5)13-21(33)30(16,24(37)38)14-20(25)32/h7,16-22,31-34H,8-14H2,1-6H3,(H,35,36)(H,37,38)/t16-,17-,18?,19?,20-,21-,22-,26+,27+,28?,29+,30+/m0/s1 |
| Smiles | C[C@@]12CCC3[C@@](C1CC=C4C2(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@]3(C)C(=O)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients