[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxidanylidene-cyclohex-3-en-1-yl] (2S)-2,6-bis(azanyl)hexanoate

Systemtic Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxidanylidene-cyclohex-3-en-1-yl] (2S)-2,6-bis(azanyl)hexanoate Openeye Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2S)-2,6-diaminohexanoyl]oxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxo-cyclohex-3-en-1-yl] (2S)-2,6-diaminohexanoate CAS Name: (2S)-2,6-diaminohexanoic acid [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2S)-2,6-diamino-1-oxohexoxy]-2,6,6-trimethyl-3-oxo-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxo-1-cyclohex-3-enyl] ester IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2S)-2,6-diaminohexanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2S)-2,6-diaminohexanoate Traditional Name: (2S)-2,6-diaminohexanoic acid [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2S)-2,6-diaminohexanoyl]oxy-3-keto-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2-keto-3,5,5-trimethyl-cyclohex-3-en-1-yl] ester Formula: C52H76N4O6 MolecularWeight: 853.18304

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CC(C1=O)OC(=O)C(CCCCN)N)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC(=O)C(CCCCN)N)C)C)C

Isomeric SMILES

CC1=C(C(CC(C1=O)OC(=O)[C@@H](N)CCCCN)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)OC(=O)[C@@H](N)CCCCN)C)\C)\C)/C)/C

InChI

InChI=1S/C52H76N4O6/c1-35(21-17-23-37(3)27-29-41-39(5)47(57)45(33-51(41,7)8)61-49(59)43(55)25-13-15-31-53)19-11-12-20-36(2)22-18-24-38(4)28-30-42-40(6)48(58)46(34-52(42,9)10)62-50(60)44(56)26-14-16-32-54/h11-12,17-24,27-30,43-46H,13-16,25-26,31-34,53-56H2,1-10H3/b12-11+,21-17+,22-18+,29-27+,30-28+,35-19+,36-20+,37-23+,38-24+/t43-,44-,45?,46?/m0/s1