(4S)-4-[[(2S)-2-(butanoylamino)-3-phenyl-propanoyl]amino]-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-4,11-dimethyl-21-oxidanyl-15-[(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: (4S)-4-[[(2S)-2-(butanoylamino)-3-phenyl-propanoyl]amino]-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-4,11-dimethyl-21-oxidanyl-15-[(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: (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-[(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]-4-[[(2S)-2-(butanoylamino)-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(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-oxo-4-[[(2S)-1-oxo-2-(1-oxobutylamino)-3-phenylpropyl]amino]pentanoic acid IUPAC Name: (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(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]-4-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-[(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]-4-[[(2S)-2-butyramido-3-phenyl-propanoyl]amino]-5-keto-valeric acid Formula: C57H80N8O14 MolecularWeight: 1101.2903

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC2C(OC(=O)C(NC(=O)C(N(C(=O)C(N3C(CCC(C3=O)NC(=O)C(NC2=O)CC4CCC(C=C4)O)O)C(C)C)C)CC5=CC=CC=C5)C(C)CC)C

Isomeric SMILES

CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]2[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N3[C@@H](CC[C@@H](C3=O)NC(=O)[C@@H](NC2=O)CC4CCC(C=C4)O)O)C(C)C)C)CC5=CC=CC=C5)[C@@H](C)CC)C

InChI

InChI=1S/C57H80N8O14/c1-8-16-44(67)58-41(29-35-17-12-10-13-18-35)51(72)59-39(26-28-46(69)70)50(71)63-48-34(6)79-57(78)47(33(5)9-2)62-53(74)43(31-36-19-14-11-15-20-36)64(7)56(77)49(32(3)4)65-45(68)27-25-40(55(65)76)60-52(73)42(61-54(48)75)30-37-21-23-38(66)24-22-37/h10-15,17-21,23,32-34,37-43,45,47-49,66,68H,8-9,16,22,24-31H2,1-7H3,(H,58,67)(H,59,72)(H,60,73)(H,61,75)(H,62,74)(H,63,71)(H,69,70)/t33-,34+,37?,38?,39-,40-,41-,42-,43-,45+,47-,48-,49-/m0/s1