[(3S,4S,5S,6S)-4,5-dihydroxy-6-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxan-3-yl] (E)-2-methyl-5-[(4R)-6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl]pent-2-enoate
PubChem CID: 163067595
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,4S,5S,6S)-4,5-dihydroxy-6-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxan-3-yl] (E)-2-methyl-5-[(4R)-6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl]pent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C35H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOAZAXICYHOXKH-BMZNGIAXSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.793 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.152 |
| Compound Name | [(3S,4S,5S,6S)-4,5-dihydroxy-6-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxan-3-yl] (E)-2-methyl-5-[(4R)-6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl]pent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.570722800000002 |
| Inchi | InChI=1S/C35H52O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29,31-33,35,37-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,31+,32-,33+,35+/m1/s1 |
| Smiles | C[C@H](CCCC1=CC[C@@H](CC1)C(=C)C)CO[C@@H]2[C@H]([C@@H]([C@H](CO2)OC(=O)/C(=C/CCC3=CC[C@H](CC3=O)C(=C)C)/C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Byrsonima Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lomatia Silaifolia (Plant) Rel Props:Source_db:cmaup_ingredients