8alpha-Hydroxylabda-13(16),14-dien-19-yl-cis-4-hydroxycinnamate
PubChem CID: 70698257
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| Compound Synonyms | CHEBI:69969, CHEMBL2385623, Q27138314, 8alpha-hydroxylabda-13(16),14-dien-19-yl-cis-4-hydroxycinnamate |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C29H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXORINFASUBZBQ-DEYDKXAOSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -5.185 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.557 |
| Compound Name | 8alpha-Hydroxylabda-13(16),14-dien-19-yl-cis-4-hydroxycinnamate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.8677824545454556 |
| Inchi | InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11-/t24-,25+,27+,28-,29+/m0/s1 |
| Smiles | C[C@@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCC(=C)C=C)(C)O)C)COC(=O)/C=C\C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all