Longipedlactone G
PubChem CID: 11504428
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| Compound Synonyms | Longipedlactone G, 900783-88-2, LongipedlactoneG, (1R,2R,4S,10S,11R,13S,14R,19R)-1,11-dihydroxy-9,9,14-trimethyl-18-methylidene-17-((1R)-1-((2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-3,8-dioxapentacyclo(11.7.0.02,4.04,10.014,19)icosa-5,16-dien-7-one, (1R,2R,4S,10S,11R,13S,14R,19R)-1,11-dihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icosa-5,16-dien-7-one, CHEMBL1077102 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,10S,11R,13S,14R,19R)-1,11-dihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icosa-5,16-dien-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C30H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COACAZUXJVRXJK-VCCYJLPTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.534 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.947 |
| Compound Name | Longipedlactone G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 510.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.625287400000002 |
| Inchi | InChI=1S/C30H38O7/c1-15-7-8-21(35-25(15)33)17(3)18-9-11-28(6)19(16(18)2)14-29(34)22(28)13-20(31)24-27(4,5)36-23(32)10-12-30(24)26(29)37-30/h7,9-10,12,17,19-22,24,26,31,34H,2,8,11,13-14H2,1,3-6H3/t17-,19+,20-,21-,22+,24+,26-,28-,29-,30+/m1/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@H](C)C2=CC[C@]3([C@@H]4C[C@H]([C@@H]5[C@@]6(C=CC(=O)OC5(C)C)[C@@H]([C@]4(C[C@H]3C2=C)O)O6)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients