(1R,4aS,6bR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 6324832
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4aS,6bR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C35H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFIXLWYJTVEVGO-MDRUUOAKSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.342 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.141 |
| Compound Name | (1R,4aS,6bR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 604.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.163915000000002 |
| Inchi | InChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19?,21-,22?,23?,24+,25+,26-,27-,28+,31+,32?,33-,34-,35+/m1/s1 |
| Smiles | CC1CC[C@@]2(CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients