(1S,5S)-3,5-dihydroxy-1-[(3S,4R)-12-hydroxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-yl]-8,8-dimethyl-2-propan-2-yl-1,5,6,7-tetrahydrophenanthren-4-one
PubChem CID: 163039278
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S)-3,5-dihydroxy-1-[(3S,4R)-12-hydroxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-yl]-8,8-dimethyl-2-propan-2-yl-1,5,6,7-tetrahydrophenanthren-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C39H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAOKJWAOOMRVIW-FDEWBFOVSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.42 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.883 |
| Compound Name | (1S,5S)-3,5-dihydroxy-1-[(3S,4R)-12-hydroxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-yl]-8,8-dimethyl-2-propan-2-yl-1,5,6,7-tetrahydrophenanthren-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 594.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.039001309090912 |
| Inchi | InChI=1S/C39H46O5/c1-18(2)16-27-34(29-21(7)10-11-22-17-24(19(3)4)35(41)38(44-27)30(22)29)31-23-12-13-25-33(26(40)14-15-39(25,8)9)32(23)37(43)36(42)28(31)20(5)6/h10-13,16-17,19-20,26-27,31,34,40-42H,14-15H2,1-9H3/t26-,27-,31-,34-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H](OC3=C2C(=CC(=C3O)C(C)C)C=C1)C=C(C)C)[C@H]4C5=C(C6=C(C=C5)C(CC[C@@H]6O)(C)C)C(=O)C(=C4C(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients