[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tridecanoate
PubChem CID: 10282255
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tridecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C35H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBCKRKCTJYHPGV-MIXZQAHBSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.713 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.105 |
| Compound Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tridecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.307715800000001 |
| Inchi | InChI=1S/C35H54O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h18-19,23,26-27,29,31,36,40-41H,7-17,20-21H2,1-6H3/t23-,26+,27-,29-,31-,33-,34-,35-/m1/s1 |
| Smiles | CCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients