[(3S,4aR,6aR,6bS,8aR,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 137655425
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| Compound Synonyms | CHEMBL4094333 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Molecular Formula | C38H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWHBEXNHHVASPD-WHJSMVGWSA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -6.332 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.149 |
| Compound Name | [(3S,4aR,6aR,6bS,8aR,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 574.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.993059485714289 |
| Inchi | InChI=1S/C38H54O4/c1-24-14-17-35(4)20-21-37(6)26(27(35)22-24)10-12-31-36(5)18-16-32(34(2,3)30(36)15-19-38(31,37)7)42-33(41)13-9-25-8-11-28(39)29(40)23-25/h8-11,13,23-24,27,30-32,39-40H,12,14-22H2,1-7H3/b13-9+/t24-,27+,30+,31-,32+,35-,36+,37-,38-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C)[C@@H]2C1)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients