[(1S,3R,6S,12S,13R,14R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 24883809
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,6S,12S,13R,14R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C37H62O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMJQLRUSNGIUAK-YPMKUGFFSA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -3.971 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.421 |
| Compound Name | [(1S,3R,6S,12S,13R,14R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.429 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 682.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.590430400000001 |
| Inchi | InChI=1S/C37H62O11/c1-19(38)47-29-27(43)28(34(7,45)13-11-23(40)32(4,5)44)33(6)15-16-37-18-36(37)14-12-24(48-30-26(42)25(41)20(39)17-46-30)31(2,3)21(36)9-10-22(37)35(29,33)8/h20-30,39-45H,9-18H2,1-8H3/t20-,21?,22?,23-,24+,25+,26-,27-,28?,29+,30+,33-,34?,35-,36-,37+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H](C([C@@]2([C@@]1(C3CCC4[C@@]5([C@]3(C5)CC2)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C(C)(CC[C@H](C(C)(C)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients