Longipedlactone I
PubChem CID: 46881282
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| Compound Synonyms | Longipedlactone I, 900783-90-6, LongipedlactoneI, (1R,2R,4S,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-((1S)-1-((2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-3,8-dioxapentacyclo(11.7.0.02,4.04,10.014,19)icos-5-en-7-one, (1R,2R,4S,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one, CHEMBL1077103 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,4S,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C30H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXMLFMZVVWDUFA-XPVDLBESSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.589 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.531 |
| Compound Name | Longipedlactone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.289680400000003 |
| Inchi | InChI=1S/C30H40O8/c1-15-7-8-20(36-24(15)33)17(3)28(34)12-11-27(6)18(16(28)2)14-29(35)21(27)13-19(31)23-26(4,5)37-22(32)9-10-30(23)25(29)38-30/h7,9-10,17-21,23,25,31,34-35H,2,8,11-14H2,1,3-6H3/t17-,18-,19+,20+,21-,23-,25+,27+,28-,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@H](C)[C@@]2(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)O |
| 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