Calanolide D
PubChem CID: 454258
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| Compound Synonyms | Calanolide D, CHEMBL7378, (16R,17S)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione, (10R,11S)-6,6,10,11-Tetramethyl-4-propyl-10,11-dihydro-2H-dipyrano[2,3-f:2',3'-h]chromene-2,12(6H)-dione, 263351-94-6, 12-Oxocalanolide C, (+/-)-Cis-ketone, (+/-)-Calanolide D, SCHEMBL14220543, BDBM50002665, (+)-cis-(10R,11S)-6,6,10,11-Tetramethyl-4-propyl-10,11-dihydro-6H-dipyrano[2,3-f, (10R,11S)-6,6,10,11-Tetramethyl-4-propyl-10,11-dihydro-6H-dipyrano[2,3-f, 2'',3''-h]chromene-2,12-dione, 2H,6H,12H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-6,12-dione,10,11-dihydro-2,2,10,11-tetramethyl-8-propyl-, (10S,11R)-, 6,6,10,11-Tetramethyl-4-propyl-10,11-dihydro-6H-dipyrano[2,3-f, 2'',3''-h]chromene-2,12-dione, InChI=1/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12+/m0/s |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (16R,17S)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQVBDUZROQMWRN-NWDGAFQWSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -6.092 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.618 |
| Compound Name | Calanolide D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.458733874074075 |
| Inchi | InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12+/m0/s1 |
| Smiles | CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@H]([C@H](O4)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients