Crassostreaxanthin B
PubChem CID: 10603629
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| Compound Synonyms | Crassostreaxanthin B, (3R,3'S)-Crassostreaxanthin B, CHEBI:181812, Q63409415, (4S,6E,10E,12E,14E,16E,18E,20E,22E)-4-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,7,10,14,19,23-hexamethylpentacosa-6,10,12,14,16,18,20,22-octaen-24-yne-2,9-dione |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,6E,10E,12E,14E,16E,18E,20E,22E)-4-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,7,10,14,19,23-hexamethylpentacosa-6,10,12,14,16,18,20,22-octaen-24-yne-2,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C40H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGLPDUBVWXHHHU-ZCJJJFIZSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.486 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.222 |
| Compound Name | Crassostreaxanthin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 598.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -8.509881600000002 |
| Inchi | InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36-,37+/m0/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C/C(=C(\C)/C[C@@H](CC(=O)C)O)/C)/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Quinquegona (Plant) Rel Props:Source_db:cmaup_ingredients