[(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)-4-prop-1-en-2-ylcyclohexen-1-yl]pent-2-enoate
PubChem CID: 163014597
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| 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)-4-prop-1-en-2-ylcyclohexen-1-yl]pent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C35H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYXWJNUZKCVUBO-LLWNIPCCSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -5.287 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.8 |
| 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)-4-prop-1-en-2-ylcyclohexen-1-yl]pent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 570.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.069928200000003 |
| Inchi | InChI=1S/C35H54O6/c1-23(2)29-17-13-27(14-18-29)11-7-9-25(5)21-39-35-33(37)32(36)31(22-40-35)41-34(38)26(6)10-8-12-28-15-19-30(20-16-28)24(3)4/h10,13,15,25,29-33,35-37H,1,3,7-9,11-12,14,16-22H2,2,4-6H3/b26-10+/t25-,29+,30+,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)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