(1S,2R,6S,7S,8R,10S,11S,12R,14S,16R,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
PubChem CID: 44559594
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,6S,7S,8R,10S,11S,12R,14S,16R,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C34H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWGORPXMXKBHER-WIECMINZSA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -3.722 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.038 |
| Compound Name | (1S,2R,6S,7S,8R,10S,11S,12R,14S,16R,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.283350000000001 |
| Inchi | InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24+,25+,27+,28-,29+,30+,31-,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@]4(O1)[C@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippomane Mancinella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients