(5R)-3-[(1S,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one
PubChem CID: 162990225
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R)-3-[(1S,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C32H43NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZMMOKIPXHQOJN-DHEMVSCUSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.656 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.314 |
| Compound Name | (5R)-3-[(1S,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.319 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 505.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.591433800000002 |
| Inchi | InChI=1S/C32H43NO4/c1-7-19(2)14-21(4)27-22(5)16-31(6)15-20(3)8-13-26(31)28(27)29(35)25-18-32(37,33-30(25)36)17-23-9-11-24(34)12-10-23/h9-12,14,16,18-20,26-28,34,37H,7-8,13,15,17H2,1-6H3,(H,33,36)/b21-14+/t19-,20+,26-,27+,28+,31-,32-/m1/s1 |
| Smiles | CC[C@@H](C)/C=C(\C)/[C@@H]1[C@H]([C@H]2CC[C@@H](C[C@@]2(C=C1C)C)C)C(=O)C3=C[C@@](NC3=O)(CC4=CC=C(C=C4)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients