[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162881797
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.9 |
| Molecular Formula | C35H56O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWWVBROFNGKKDP-WEOGIKIXSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -7.23 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.647 |
| Compound Name | [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 508.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.663752200000003 |
| Inchi | InChI=1S/C35H56O2/c1-11-22(2)30(36)37-28-16-18-33(8)26(31(28,5)6)15-19-35(10)27(33)13-12-25-29-24(4)23(3)14-17-32(29,7)20-21-34(25,35)9/h11,24-29H,3,12-21H2,1-2,4-10H3/b22-11+/t24-,25-,26+,27-,28+,29-,32-,33+,34-,35-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients