methyl (1R,4aR,5S,8aR)-5-[(E)-3-[(2S,7S,9S,11S)-14-hydroxy-2,6,6-trimethyl-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-trien-11-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 155515943
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| Compound Synonyms | CHEMBL4442457 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,4aR,5S,8aR)-5-[(E)-3-[(2S,7S,9S,11S)-14-hydroxy-2,6,6-trimethyl-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-trien-11-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C38H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTXTUPWSDSNLQL-MHLXFSJNSA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -2.703 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.532 |
| Compound Name | methyl (1R,4aR,5S,8aR)-5-[(E)-3-[(2S,7S,9S,11S)-14-hydroxy-2,6,6-trimethyl-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-trien-11-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.700259485714287 |
| Inchi | InChI=1S/C38H54O4/c1-23-12-16-30-36(5,19-10-20-38(30,7)34(40)41-8)26(23)13-11-24(2)29-21-25-22-31-35(3,4)17-9-18-37(31,6)27-14-15-28(39)33(42-29)32(25)27/h11,14-15,25-26,29-31,39H,1,9-10,12-13,16-22H2,2-8H3/b24-11+/t25-,26+,29+,30-,31+,36-,37-,38-/m1/s1 |
| Smiles | C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)OC)C)/[C@@H]3C[C@@H]4C[C@@H]5[C@](CCCC5(C)C)(C6=C4C(=C(C=C6)O)O3)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients