11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,12a-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 5317214
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,12a-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C35H54O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCJQPPQZUSDSGI-FUMSLCEUSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -3.517 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.682 |
| Compound Name | 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,12a-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.587797200000002 |
| Inchi | InChI=1S/C35H54O11/c1-30(29(43)44-5)10-12-34(28(41)42)13-11-32(3)20(21(34)16-30)6-7-23-31(2)14-19(37)15-35(18-36,24(31)8-9-33(23,32)4)46-27-26(40)25(39)22(38)17-45-27/h6,19,21-27,36-40H,7-18H2,1-5H3,(H,41,42)/t19?,21?,22-,23?,24?,25+,26-,27+,30?,31?,32?,33?,34?,35?/m1/s1 |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(CC5(CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients