[(5S,9S,10S,13R,14S,17R)-10-methanoyl-13-methyl-3-[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-14-oxidanyl-17-(6-oxidanylidenepyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] ethanoate

Systemtic Name: [(5S,9S,10S,13R,14S,17R)-10-methanoyl-13-methyl-3-[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-14-oxidanyl-17-(6-oxidanylidenepyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] ethanoate Openeye Name: [(5S,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] acetate CAS Name: acetic acid [(5S,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxo-3-pyranyl)-3-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] ester IUPAC Name: [(5S,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] acetate Traditional Name: acetic acid [(5S,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-17-(6-ketopyran-3-yl)-13-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] ester Formula: C32H44O11 MolecularWeight: 604.68516

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)OC(=O)C)O)C6=COC(=O)C=C6)C)C=O)O)O)O

Isomeric SMILES

C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)OC(=O)C)O)C6=COC(=O)C=C6)C)C=O)O)O)O

InChI

InChI=1S/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3/t17-,20?,21-,22+,23?,25-,26+,27+,28+,29-,30+,31+,32+/m1/s1