(1R,4R,4'S,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21S,24S)-6'-[(E)-but-2-en-2-yl]-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID: 162957390
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4R,4'S,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21S,24S)-6'-[(E)-but-2-en-2-yl]-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C35H50O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHWNELKECMAKBD-WVJABOCHSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -5.511 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.098 |
| Compound Name | (1R,4R,4'S,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21S,24S)-6'-[(E)-but-2-en-2-yl]-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 598.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.211317400000002 |
| Inchi | InChI=1S/C35H50O8/c1-8-22(4)31-24(6)29(36)18-34(43-31)17-26-16-25(42-34)13-12-21(3)14-20(2)10-9-11-30-35(38)27(33(37)41-26)15-23(5)32(39-7)28(35)19-40-30/h8-12,15,20,24-29,31-32,36,38H,13-14,16-19H2,1-7H3/b10-9+,21-12+,22-8+,30-11-/t20-,24-,25+,26+,27-,28+,29-,31+,32+,34-,35+/m0/s1 |
| Smiles | C/C=C(\C)/[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C\4/[C@@]5([C@H](CO4)[C@@H](C(=C[C@H]5C(=O)O3)C)OC)O)C)\C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedyotis Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients