Longipedlactone D
PubChem CID: 11569508
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| Compound Synonyms | Longipedlactone D, 900783-85-9, LongipedlactoneD, (1R,2R,4S,10S,13S,14R,19R)-1-hydroxy-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,13S,14R,19R)-1-hydroxy-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, CHEMBL1077100 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,10S,13S,14R,19R)-1-hydroxy-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 | 3.8 |
| Molecular Formula | C30H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQHIKDRJYUFCEK-JMZFCEMOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.859 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.927 |
| Compound Name | Longipedlactone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.137193600000002 |
| Inchi | InChI=1S/C30H38O6/c1-16-7-8-21(34-25(16)32)18(3)19-11-13-28(6)20(17(19)2)15-29(33)23(28)10-9-22-27(4,5)35-24(31)12-14-30(22)26(29)36-30/h7,11-12,14,18,20-23,26,33H,2,8-10,13,15H2,1,3-6H3/t18-,20+,21-,22+,23+,26-,28-,29-,30+/m1/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@H](C)C2=CC[C@]3([C@@H]4CC[C@@H]5[C@@]6(C=CC(=O)OC5(C)C)[C@@H]([C@]4(C[C@H]3C2=C)O)O6)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