(1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
PubChem CID: 162818313
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C33H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFIXFPOXRZPCCA-CFQHKURLSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.963 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.394 |
| Compound Name | (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 554.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.214688800000002 |
| Inchi | InChI=1S/C33H46O7/c1-7-19(2)31-23(6)29(35)18-33(40-31)17-26-16-25(39-33)13-12-21(4)30(36)20(3)10-8-9-11-24-15-28(34)22(5)14-27(24)32(37)38-26/h8-12,14-15,19-20,23,25-26,29-31,34-36H,7,13,16-18H2,1-6H3/b10-8+,11-9+,21-12+/t19-,20-,23-,25+,26-,29-,30-,31+,33-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/C4=C(C=C(C(=C4)O)C)C(=O)O3)C)O)\C)O)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