[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxidanylidene-butan-2-yl]amino]-2-methoxy-3-oxidanylidene-propyl] hydrogen sulfate

Systemtic Name: [(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxidanylidene-butan-2-yl]amino]-2-methoxy-3-oxidanylidene-propyl] hydrogen sulfate Openeye Name: [(2R)-3-[[(1S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-[(1R)-1-methylpropyl]-2-[(1S)-1-methylpropyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-3-(4-hydroxyphenyl)propyl]amino]-2-methoxy-3-oxo-propyl] hydrogen sulfate CAS Name: sulfuric acid [(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] ester IUPAC Name: [(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate Traditional Name: sulfuric acid [(2R)-3-[[(1S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,6,9,13,16,22-hexaketo-4,11-dimethyl-8-[(1R)-1-methylpropyl]-2-[(1S)-1-methylpropyl]-5-p-anisyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-3-(4-hydroxyphenyl)propyl]amino]-3-keto-2-methoxy-propyl] ester Formula: C56H77N7O18S MolecularWeight: 1168.31168

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=C(C=C3)OC)C)C(C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)C(CCC5=CC=C(C=C5)O)NC(=O)C(COS(=O)(=O)O)OC)C

Isomeric SMILES

CC[C@@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)[C@@H](C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](CCC5=CC=C(C=C5)O)NC(=O)[C@@H](COS(=O)(=O)O)OC)C

InChI

InChI=1S/C56H77N7O18S/c1-9-31(3)46-56(74)81-33(5)47(61-50(68)41(26-18-35-13-21-38(65)22-14-35)57-52(70)44(79-8)30-80-82(75,76)77)53(71)58-40(25-17-34-11-19-37(64)20-12-34)49(67)59-42-27-28-45(66)63(54(42)72)48(32(4)10-2)55(73)62(6)43(51(69)60-46)29-36-15-23-39(78-7)24-16-36/h11-16,19-24,31-33,40-48,64-66H,9-10,17-18,25-30H2,1-8H3,(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,68)(H,75,76,77)/t31-,32+,33-,40+,41+,42+,43+,44-,45-,46+,47+,48+/m1/s1