(2R)-2-[(2R,5S,6R)-6-[(3E,5E,7E,9E,11S)-11-ethyl-16-oxo-16-(1H-pyrrol-2-yl)hexadeca-3,5,7,9-tetraen-3-yl]-5-methyloxan-2-yl]propanoic acid
PubChem CID: 101789368
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R)-2-[(2R,5S,6R)-6-[(3E,5E,7E,9E,11S)-11-ethyl-16-oxo-16-(1H-pyrrol-2-yl)hexadeca-3,5,7,9-tetraen-3-yl]-5-methyloxan-2-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C31H45NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQVDATHRLIPXMF-JQEUNMIKSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.325 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.447 |
| Compound Name | (2R)-2-[(2R,5S,6R)-6-[(3E,5E,7E,9E,11S)-11-ethyl-16-oxo-16-(1H-pyrrol-2-yl)hexadeca-3,5,7,9-tetraen-3-yl]-5-methyloxan-2-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 495.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.335 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 495.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -7.0913425777777785 |
| Inchi | InChI=1S/C31H45NO4/c1-5-25(16-12-13-19-28(33)27-18-14-22-32-27)15-10-8-7-9-11-17-26(6-2)30-23(3)20-21-29(36-30)24(4)31(34)35/h7-11,14-15,17-18,22-25,29-30,32H,5-6,12-13,16,19-21H2,1-4H3,(H,34,35)/b8-7+,11-9+,15-10+,26-17+/t23-,24+,25+,29+,30+/m0/s1 |
| Smiles | CC[C@@H](CCCCC(=O)C1=CC=CN1)/C=C/C=C/C=C/C=C(\CC)/[C@H]2[C@H](CC[C@@H](O2)[C@@H](C)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients