[(3S,4aR,6aR,6bS,8aR,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,12,14b-nonamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
PubChem CID: 163047838
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,12,14b-nonamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 17.3 |
| Molecular Formula | C47H82O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONOMNRITDRQQSH-RRIMQRCISA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -8.601 |
| Rotatable Bond Count | 16.0 |
| Logd | 7.973 |
| Compound Name | [(3S,4aR,6aR,6bS,8aR,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,12,14b-nonamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.631 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.631 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 679.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.900160199999998 |
| Inchi | InChI=1S/C47H82O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-40(48)49-39-28-29-45(8)37(43(39,5)6)27-30-47(10)38(45)26-25-36-41-35(2)42(3,4)31-32-44(41,7)33-34-46(36,47)9/h25,35,37-39,41H,11-24,26-34H2,1-10H3/t35-,37+,38-,39+,41+,44-,45+,46-,47-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H](C(CC5)(C)C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients