Myrrhanol A
PubChem CID: 42608309
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| Compound Synonyms | Myrrhanol A, (2R,4aR,6S,8aS)-1-((3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol, (2R,4aR,6S,8aS)-1-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol, myrrhanol A acetate, LMPR0106240001, 350809-42-6 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4aR,6S,8aS)-1-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKOJENOIJUTRDK-FHILKHTASA-N |
| Fcsp3 | 0.8 |
| Logs | -4.482 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.836 |
| Compound Name | Myrrhanol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.629306600000001 |
| Inchi | InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,27-,29-,30+/m0/s1 |
| Smiles | C/C(=C\CCC1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C)/CC/C=C(\C)/CC/C=C(\C)/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Source_db:cmaup_ingredients