(1S,4'S,5'S,6'R,14S,15S,19R,21R)-6'-cyclohexyl-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
PubChem CID: 163077992
Connections displayed (default: 10).
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| Topological Polar Surface Area | 133.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4'S,5'S,6'R,14S,15S,19R,21R)-6'-cyclohexyl-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[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 | 7.3 |
| Molecular Formula | C43H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKSXGBQOMKYWGH-RNMRQEHISA-N |
| Fcsp3 | 0.6976744186046512 |
| Logs | -5.7 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.573 |
| Compound Name | (1S,4'S,5'S,6'R,14S,15S,19R,21R)-6'-cyclohexyl-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[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 | 738.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -8.834019384905663 |
| Inchi | InChI=1S/C43H62O10/c1-24-12-11-13-25(2)40(51-38-21-37(48-7)39(46)29(6)49-38)26(3)16-17-31-19-32(50-42(47)34-18-27(4)35(44)20-33(24)34)22-43(52-31)23-36(45)28(5)41(53-43)30-14-9-8-10-15-30/h11-13,16,18,20,25,28-32,36-41,44-46H,8-10,14-15,17,19,21-23H2,1-7H3/t25-,28-,29-,31+,32-,36-,37-,38-,39-,40-,41-,43-/m0/s1 |
| Smiles | C[C@H]1C=CC=C(C2=C(C=C(C(=C2)O)C)C(=O)O[C@H]3C[C@@H](CC=C([C@H]1O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)O[C@]5(C3)C[C@@H]([C@@H]([C@H](O5)C6CCCCC6)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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