(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-3-[(3-hydroxyphenyl)methyl]-11,25-dimethyl-10,12-bis(oxidanyl)-18-[(E)-4-oxidanylbut-2-en-2-yl]-9-(3-oxidanylidenebutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

Systemtic Name: (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-3-[(3-hydroxyphenyl)methyl]-11,25-dimethyl-10,12-bis(oxidanyl)-18-[(E)-4-oxidanylbut-2-en-2-yl]-9-(3-oxidanylidenebutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone Openeye Name: (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-18-[(E)-3-hydroxy-1-methyl-prop-1-enyl]-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11,25-dimethyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone CAS Name: (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-18-[(E)-4-hydroxybut-2-en-2-yl]-3-[(3-hydroxyphenyl)methyl]-11,25-dimethyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone IUPAC Name: (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-18-[(E)-4-hydroxybut-2-en-2-yl]-3-[(3-hydroxyphenyl)methyl]-11,25-dimethyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone Traditional Name: (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-3-(3-hydroxybenzyl)-18-[(E)-3-hydroxy-1-methyl-prop-1-enyl]-6-isopropyl-9-(3-ketobutyl)-11,25-dimethyl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-diquinone Formula: C40H58N4O10 MolecularWeight: 754.90932

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C=CC=CCC(OC(=O)C2CCCN(N2C)C(=O)C(NC(=O)C(NC(=O)C(C1O)CCC(=O)C)C(C)C)CC3=CC(=CC=C3)O)C(=CCO)C)O

Isomeric SMILES

C[C@H]1[C@H](/C=C/C=C/C[C@H](OC(=O)[C@@H]2CCCN(N2C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]1O)CCC(=O)C)C(C)C)CC3=CC(=CC=C3)O)/C(=C/CO)/C)O

InChI

InChI=1S/C40H58N4O10/c1-24(2)35-38(51)41-31(23-28-12-10-13-29(47)22-28)39(52)44-20-11-14-32(43(44)6)40(53)54-34(25(3)19-21-45)16-9-7-8-15-33(48)27(5)36(49)30(37(50)42-35)18-17-26(4)46/h7-10,12-13,15,19,22,24,27,30-36,45,47-49H,11,14,16-18,20-21,23H2,1-6H3,(H,41,51)(H,42,50)/b9-7+,15-8+,25-19+/t27-,30+,31-,32-,33-,34-,35-,36+/m0/s1