(1S,2'R,3'S,4R,7S,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
PubChem CID: 162882935
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2'R,3'S,4R,7S,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C35H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FESJRKLWENAEBD-IYUMCDNJSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -5.276 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.143 |
| Compound Name | (1S,2'R,3'S,4R,7S,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.279122800000002 |
| Inchi | InChI=1S/C35H52O7/c1-9-21(2)32-24(5)15-16-34(42-32)19-28-18-27(41-34)14-13-23(4)31(36)22(3)11-10-12-26(7)35(38)20-30(39-8)25(6)17-29(35)33(37)40-28/h10-13,15-17,21-22,24,27-32,36,38H,9,14,18-20H2,1-8H3/b11-10+,23-13+,26-12+/t21-,22-,24-,27+,28-,29-,30-,31-,32+,34+,35+/m0/s1 |
| Smiles | CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/[C@@]4(C[C@@H](C(=C[C@H]4C(=O)O3)C)OC)O)\C)C)O)\C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients