(phenylmethyl) 5-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-12,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4-oxidanyl-oxan-3-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]pentanoate

Systemtic Name: (phenylmethyl) 5-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-12,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4-oxidanyl-oxan-3-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]pentanoate Openeye Name: benzyl 5-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]pentanoate CAS Name: 5-[(2R,7S)-7-[[(2R,3S,4S,6S)-6-[[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyl-3-oxanyl]oxy]-4-hydroxy-2-methyl-3-oxanyl]oxy]-2-methyl-1,4-oxazepan-4-yl]pentanoic acid (phenylmethyl) ester IUPAC Name: benzyl 5-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]pentanoate Traditional Name: 5-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]valeric acid benzyl ester Formula: C53H79NO14 MolecularWeight: 954.19266

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)CCCCC(=O)OCC9=CC=CC=C9

Isomeric SMILES

C[C@@H]1CN(CC[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)CCCCC(=O)OCC9=CC=CC=C9

InChI

InChI=1S/C53H79NO14/c1-31-28-54(21-10-9-13-44(58)61-29-34-11-7-6-8-12-34)22-18-46(63-31)67-49-32(2)65-48(27-42(49)56)68-50-33(3)64-47(26-41(50)55)66-37-16-19-51(4)36(24-37)14-15-39-40(51)25-43(57)52(5)38(17-20-53(39,52)60)35-23-45(59)62-30-35/h6-8,11-12,23,31-33,36-43,46-50,55-57,60H,9-10,13-22,24-30H2,1-5H3/t31-,32-,33-,36-,37+,38-,39-,40+,41+,42+,43-,46+,47+,48+,49-,50-,51+,52+,53+/m1/s1