(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(11S)-11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968787
Connections displayed (default: 10).
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(11S)-11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C33H46O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWHPGFTUVBRCFT-RXJPCBHTSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.945 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.811 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(11S)-11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.284 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 682.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.805439200000004 |
| Inchi | InChI=1S/C33H46O15/c1-43-30-19-12-16(5-3-4-6-17(35)9-7-15-8-10-20(36)18(19)11-15)29(31(30)44-2)48-33-28(42)26(40)24(38)22(47-33)14-45-32-27(41)25(39)23(37)21(13-34)46-32/h8,10-12,17,21-28,32-42H,3-7,9,13-14H2,1-2H3/t17-,21+,22+,23+,24+,25-,26-,27+,28+,32+,33-/m0/s1 |
| Smiles | COC1=C2C=C(CCCC[C@@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients