(2E)-2-[(5S,6R,10S)-10-hydroxy-6-(3-hydroxypropyl)-4-methoxy-10-methyl-3-[(3Z,5E)-11-methyl-7-methylidenedodeca-3,5,10-trien-3-yl]spiro[4.5]decan-7-ylidene]propanal
PubChem CID: 5318476
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2E)-2-[(5S,6R,10S)-10-hydroxy-6-(3-hydroxypropyl)-4-methoxy-10-methyl-3-[(3Z,5E)-11-methyl-7-methylidenedodeca-3,5,10-trien-3-yl]spiro[4.5]decan-7-ylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJMSYPZPFIHYMV-XYDPQHMRSA-N |
| Fcsp3 | 0.65625 |
| Logs | -5.164 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.233 |
| Compound Name | (2E)-2-[(5S,6R,10S)-10-hydroxy-6-(3-hydroxypropyl)-4-methoxy-10-methyl-3-[(3Z,5E)-11-methyl-7-methylidenedodeca-3,5,10-trien-3-yl]spiro[4.5]decan-7-ylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.216337600000003 |
| Inchi | InChI=1S/C32H50O4/c1-8-26(15-10-14-24(4)13-9-12-23(2)3)28-18-20-32(30(28)36-7)29(16-11-21-33)27(25(5)22-34)17-19-31(32,6)35/h10,12,14-15,22,28-30,33,35H,4,8-9,11,13,16-21H2,1-3,5-7H3/b14-10+,26-15-,27-25+/t28?,29-,30?,31+,32+/m1/s1 |
| Smiles | CC/C(=C/C=C/C(=C)CCC=C(C)C)/C1CC[C@@]2(C1OC)[C@@H](/C(=C(\C)/C=O)/CC[C@]2(C)O)CCCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients