(1S,2'R,3'S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-7,15-dihydroxy-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,6'-2,3-dihydropyran]-3-one
PubChem CID: 162990849
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2'R,3'S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-7,15-dihydroxy-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,6'-2,3-dihydropyran]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C33H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDBGKPBIPDFPFL-IQZMWPTLSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.201 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.702 |
| Compound Name | (1S,2'R,3'S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-7,15-dihydroxy-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,6'-2,3-dihydropyran]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 536.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.534241953846156 |
| Inchi | InChI=1S/C33H44O6/c1-7-20(2)31-23(5)14-15-33(39-31)19-27-18-26(38-33)13-12-22(4)30(35)21(3)10-8-9-11-25-17-29(34)24(6)16-28(25)32(36)37-27/h8-12,14-17,20-21,23,26-27,30-31,34-35H,7,13,18-19H2,1-6H3/b10-8+,11-9+,22-12+/t20-,21-,23-,26+,27-,30-,31+,33+/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/C4=C(C=C(C(=C4)O)C)C(=O)O3)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