(2S)-2-azanyl-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-4,11-dimethyl-21-oxidanyl-15-[[(1S,4R)-4-oxidanylcyclohex-2-en-1-yl]methyl]-3,6,9,13,16,22-hexakis(oxidanylidene)-5-(phenylmethyl)-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-2-azanyl-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-4,11-dimethyl-21-oxidanyl-15-[[(1S,4R)-4-oxidanylcyclohex-2-en-1-yl]methyl]-3,6,9,13,16,22-hexakis(oxidanylidene)-5-(phenylmethyl)-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-2-amino-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-isopropyl-4,11-dimethyl-8-[(1S)-1-methylpropyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-2-amino-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1S,4R)-4-hydroxy-1-cyclohex-2-enyl]methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-5-(phenylmethyl)-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-2-amino-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid Traditional Name: (2S)-2-amino-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-isopropyl-3,6,9,13,16,22-hexaketo-4,11-dimethyl-8-[(1S)-1-methylpropyl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-keto-valeric acid Formula: C44H65N7O12 MolecularWeight: 884.0266

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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=CC=C3)C)C(C)C)O)CC4CCC(C=C4)O)NC(=O)CCC(C(=O)O)N)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=CC=C3)C)C(C)C)O)C[C@@H]4CC[C@H](C=C4)O)NC(=O)CC[C@@H](C(=O)O)N)C

InChI

InChI=1S/C44H65N7O12/c1-7-24(4)35-44(62)63-25(5)36(48-33(53)19-17-29(45)43(60)61)40(57)47-31(21-27-13-15-28(52)16-14-27)38(55)46-30-18-20-34(54)51(41(30)58)37(23(2)3)42(59)50(6)32(39(56)49-35)22-26-11-9-8-10-12-26/h8-13,15,23-25,27-32,34-37,52,54H,7,14,16-22,45H2,1-6H3,(H,46,55)(H,47,57)(H,48,53)(H,49,56)(H,60,61)/t24-,25+,27-,28-,29-,30-,31-,32-,34+,35-,36-,37-/m0/s1