17,3-(Epoxymethano)-1,17:2,6-dimethano-17H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,21(1H,8aH,10bH)-tetrone, 2,3,6,6a,9,10,10a,12,13,16a-decahydro-8a,13-dihydroxy-2,6a,10b-trimethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,13S,16aR,17R)-
PubChem CID: 44577485
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| Compound Synonyms | ISOPHYSALIN G, 152221-21-1, 17,3-(Epoxymethano)-1,17:2,6-dimethano-17H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,21(1H,8aH,10bH)-tetrone, 2,3,6,6a,9,10,10a,12,13,16a-decahydro-8a,13-dihydroxy-2,6a,10b-trimethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,13S,16aR,17R)-, CHEMBL502380, DTXSID701098063, (1R,2S,5R,8S,9R,12S,17R,18R,21S,24R,26S,27S)-5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-13,15-diene-4,10,22,29-tetrone, HY-N11028, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,13S,16aR,17R)-2,3,6,6a,9,10,10a,12,13,16a-Decahydro-8a,13-dihydroxy-2,6a,10b-trimethyl-17,3-(epoxymethano)-1,17:2,6-dimethano-17H-naphtho[1,2-f]furo[3,4-b:2,3-ca(2)]bisoxocin-4,8,11,21(1H,8aH,10bH)-tetrone |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,5R,8S,9R,12S,17R,18R,21S,24R,26S,27S)-5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-13,15-diene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C28H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMNMXSXLYDOMTI-ZIKQACNZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.617 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.806 |
| Compound Name | 17,3-(Epoxymethano)-1,17:2,6-dimethano-17H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,21(1H,8aH,10bH)-tetrone, 2,3,6,6a,9,10,10a,12,13,16a-decahydro-8a,13-dihydroxy-2,6a,10b-trimethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,13S,16aR,17R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.764335600000002 |
| Inchi | InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-16(23)21(32)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)22(33)37-25/h4-5,8,13-16,18-19,29,34H,6-7,9-11H2,1-3H3/t13-,14+,15-,16+,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C=CC8=C[C@H](CC(=O)[C@@]8([C@H]7CC[C@@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients