(2E)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2Z,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
PubChem CID: 101615676
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2E)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2Z,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVFORSWJIMCHND-MYCBEMGISA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.22 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.957 |
| Compound Name | (2E)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2Z,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.808996600000002 |
| Inchi | InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12+,25-23+/t26-,27+,28+,29-,30-/m0/s1 |
| Smiles | CC(=CCCC(=C)/C=C/C=C(\CO)/[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