[(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate
PubChem CID: 137633811
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| Compound Synonyms | CHEMBL4067572, DTXSID001178119, BDBM50262426, Lupa-19(21),20(29)-diene-3,16-diol, 3-hexadecanoate, (3I(2),16I(2))-, 2144760-18-7 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 15.7 |
| Molecular Formula | C46H78O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQPXBLKJDRUNMR-UQSMOYBCSA-N |
| Fcsp3 | 0.8913043478260869 |
| Logs | -7.764 |
| Rotatable Bond Count | 17.0 |
| Logd | 6.804 |
| Compound Name | [(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.595 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.595 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 679.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.8132874 |
| Inchi | InChI=1S/C46H78O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-28-30-43(6)36(42(39,4)5)27-31-45(8)37(43)25-24-35-41-34(33(2)3)26-29-44(41,7)38(47)32-46(35,45)9/h26,35-39,41,47H,2,10-25,27-32H2,1,3-9H3/t35-,36+,37-,38+,39+,41-,43+,44-,45-,46-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5C(=CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C(=C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients