3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 11968418
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C36H56O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCMBRGFLKDYVJF-YTFUGFBDSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.827 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.821 |
| Compound Name | 3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.382 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 664.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.676464600000003 |
| Inchi | InChI=1S/C36H56O11/c1-31(18-38)12-14-36(30(45)47-28-27(42)26(41)25(40)21(17-37)46-28)15-13-33(3)19(20(36)16-31)6-7-22-32(2)10-9-24(39)35(5,29(43)44)23(32)8-11-34(22,33)4/h6,20-28,37-42H,7-18H2,1-5H3,(H,43,44)/t20?,21-,22?,23?,24?,25-,26+,27-,28+,31?,32?,33?,34?,35?,36?/m1/s1 |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients