(1S,2'R,3'S,4R,7S,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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: 162976320
Connections displayed (default: 10).
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| Topological Polar Surface Area | 133.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2'R,3'S,4R,7S,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 | 4.7 |
| Molecular Formula | C41H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNONCEYEEZGWOE-QCTYMVHNSA-N |
| Fcsp3 | 0.7317073170731707 |
| Logs | -5.302 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.951 |
| Compound Name | (1S,2'R,3'S,4R,7S,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 | 714.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 714.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.8784094000000024 |
| Inchi | InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,28-13+/t23-,24-,26-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,40+,41+/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)O)O)\C)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)C |
| Nring | 5.0 |
| 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 Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients