101932-71-2
AlkaPlorer ID: AK005466
Synonym: '', 'Calyculin F', '107537-44-0', 'Calyculin E', '133445-05-3', 'Calyculin B', '133445-06-4', 'Calyculin A'
IUPAC Name: [(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9Z,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
Structure
SMILES: COC[C@H]([C@@H](O)[C@@H](O)C(O)=NCC[C@@H](C)C1=NC(/C=C/C[C@H]2O[C@@]3(C[C@H](O)[C@H]2C)O[C@@H]([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(C)/C(C)=C\C=C\C(C)=C/C#N)OC)[C@@H](OP(=O)(O)O)C3(C)C)=CO1)N(C)C
InChI: InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17-,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m1/s1
InChIKey: FKAWLXNLHHIHLA-OUSHWCCWSA-N
Source
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Properties Information
Molecule Weight: 1009.185
TPSA？: 290.48
MolLogP？: 5.529280000000006
Number of H-Donors: 8
Number of H-Acceptors: 16
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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