Hemslecin A
PubChem CID: 181183
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| Compound Synonyms | Cucurbitacin IIa, Hemslecin A, 58546-34-2, [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate, CUCURBITACINIIA, Dihydrocucurbitacin Q1, HemslecinA, 23,24-Dihydrocucurbitacin F-25-O-acetate, Curcurbitacin IIa?, Dihydrocucurbitacin F 25-O-acetate, MFCD07781419, 25-O-Acetyl-23,24-dihydrocucurbitacin F, Cucurbitacin IIa (Standard), CHEMBL2332392, HY-N1988R, DTXSID10926388, HY-N1988, s5463, AKOS030573647, CCG-270062, FC73907, AC-34888, DA-62533, MS-30213, CS-0018309, (2ss,3a,9ss,10a,16a)-25-(Acetyloxy)-2,3,16,20-tetrahydroxy-9-methyl-19-norlanost-5-ene-11,22-dione, (6R)-6-[(1R,2R,3AS,3BS,7S,8S,9AR,9BR,11AR)-2,7,8-TRIHYDROXY-3A,6,6,9B,11A-PENTAMETHYL-10-OXO-1H,2H,3H,3BH,4H,7H,8H,9H,9AH,11H-CYCLOPENTA[A]PHENANTHREN-1-YL]-6-HYDROXY-2-METHYL-5-OXOHEPTAN-2-YL ACETATE, [(5R)-5-hydroxy-1,1-dimethyl-4-oxo-5-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexyl] acetate, 129357-90-0, 19-Norlanost-5-ene-11,22-dione, 25-(acetyloxy)-2,3,16,20-tetrahydroxy-9-methyl-, (2beta,3alpha,9beta,10alpha,16alpha)- |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | LKYNAQSYQLFTCM-GYXNDICUSA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | Hemslecin A |
| Exact Mass | 562.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.351 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 562.7 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Uniprot Id | n.a. |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O)O |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H50O8 |
- 1. Outgoing r'ship
FOUND_INto/from Hemsleya Carnosiflora (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Hemsleya Graciliflora (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hemsleya Macrosperma (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Hemsleya Pengxianensis (Plant) Rel Props:Reference: