[(2E,4E)-2-[(3S,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate
PubChem CID: 6398574
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2E,4E)-2-[(3S,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C32H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCXCPWDHJKSSOL-FYWQJHIMSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.388 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.299 |
| Compound Name | [(2E,4E)-2-[(3S,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.296726000000001 |
| Inchi | InChI=1S/C32H48O6/c1-22(2)10-7-11-23(3)12-8-13-26(21-38-25(5)35)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10,12-13,20,28-30,33,36-37H,3,7,9,11,14-19,21H2,1-2,4-6H3/b12-8+,26-13-,27-24-/t28-,29+,30-,31-,32-/m0/s1 |
| Smiles | CC(=CCCC(=C)/C=C/C=C(/COC(=O)C)\[C@@H]1CC[C@@]2([C@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients