(4S)-2-hydroxy-4-[(3R,4S)-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]-7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-yl-4H-naphthalen-1-one
PubChem CID: 163009938
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S)-2-hydroxy-4-[(3R,4S)-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]-7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-yl-4H-naphthalen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C40H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYASLLJCOCDXTP-ZEUZMGHUSA-N |
| Fcsp3 | 0.425 |
| Logs | -2.976 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.674 |
| Compound Name | (4S)-2-hydroxy-4-[(3R,4S)-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]-7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-yl-4H-naphthalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 592.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.969074909090912 |
| Inchi | InChI=1S/C40H48O4/c1-20(2)12-11-13-27-24(9)15-17-28-34(27)39(43)38(42)31(23(7)8)35(28)36-30(18-21(3)4)44-40-33-26(16-14-25(10)32(33)36)19-29(22(5)6)37(40)41/h12,14-19,22-23,30,35-36,41-42H,11,13H2,1-10H3/t30-,35+,36-/m1/s1 |
| Smiles | CC1=C(C2=C(C=C1)[C@@H](C(=C(C2=O)O)C(C)C)[C@@H]3[C@H](OC4=C5C3=C(C=CC5=CC(=C4O)C(C)C)C)C=C(C)C)CCC=C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients