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2-[(3S,6S,9S,10S,11E,14S)-3-(2-azanyl-2-oxidanylidene-ethyl)-6-methyl-14-(naphthalen-1-ylmethyl)-2,5,8-tris(oxidanylidene)-10-[4-(phosphonomethyl)phenyl]-6-[(4-phosphonophenyl)methyl]-1,4,7-triazacyclopentadec-11-en-9-yl]ethanoic acid

2-[(3S,6S,9S,10S,11E,14S)-3-(2-azanyl-2-oxidanylidene-ethyl)-6-methyl-14-(naphthalen-1-ylmethyl)-2,5,8-tris(oxidanylidene)-10-[4-(phosphonomethyl)phenyl]-6-[(4-phosphonophenyl)methyl]-1,4,7-triazacyclopentadec-11-en-9-yl]ethanoic acid

Systemtic Name:2-[(3S,6S,9S,10S,11E,14S)-3-(2-azanyl-2-oxidanylidene-ethyl)-6-methyl-14-(naphthalen-1-ylmethyl)-2,5,8-tris(oxidanylidene)-10-[4-(phosphonomethyl)phenyl]-6-[(4-phosphonophenyl)methyl]-1,4,7-triazacyclopentadec-11-en-9-yl]ethanoic acid
Openeye Name:2-[(3S,6S,9S,10S,11E,14S)-3-(2-amino-2-oxo-ethyl)-6-methyl-14-(1-naphthylmethyl)-2,5,8-trioxo-10-[4-(phosphonomethyl)phenyl]-6-[(4-phosphonophenyl)methyl]-1,4,7-triazacyclopentadec-11-en-9-yl]acetic acid
CAS Name:2-[(3S,6S,9S,10S,11E,14S)-3-(2-amino-2-oxoethyl)-6-methyl-14-(1-naphthalenylmethyl)-2,5,8-trioxo-10-[4-(phosphonomethyl)phenyl]-6-[(4-phosphonophenyl)methyl]-1,4,7-triazacyclopentadec-11-en-9-yl]acetic acid
IUPAC Name:2-[(3S,6S,9S,10S,11E,14S)-3-(2-amino-2-oxoethyl)-6-methyl-14-(naphthalen-1-ylmethyl)-2,5,8-trioxo-10-[4-(phosphonomethyl)phenyl]-6-[(4-phosphonophenyl)methyl]-1,4,7-triazacyclopentadec-11-en-9-yl]acetic acid
Traditional Name:2-[(3S,6S,9S,10S,11E,14S)-3-(2-amino-2-keto-ethyl)-2,5,8-triketo-6-methyl-14-(1-naphthylmethyl)-6-(4-phosphonobenzyl)-10-[4-(phosphonomethyl)phenyl]-1,4,7-triazacyclopentadec-11-en-9-yl]acetic acid
Formula: C42H48N4O12P2
MolecularWeight: 862.797642
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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=O)NC(C(=O)NCC(CC=CC(C(C(=O)N1)CC(=O)O)C2=CC=C(C=C2)CP(=O)(O)O)CC3=CC=CC4=CC=CC=C43)CC(=O)N)CC5=CC=C(C=C5)P(=O)(O)O


Isomeric SMILES

C[C@@]1(C(=O)N[C@H](C(=O)NC[C@@H](C/C=C/[C@@H]([C@@H](C(=O)N1)CC(=O)O)C2=CC=C(C=C2)CP(=O)(O)O)CC3=CC=CC4=CC=CC=C43)CC(=O)N)CC5=CC=C(C=C5)P(=O)(O)O


InChI

InChI=1S/C42H48N4O12P2/c1-42(23-26-14-18-32(19-15-26)60(56,57)58)41(52)45-36(22-37(43)47)40(51)44-24-28(20-31-9-5-8-29-7-2-3-10-33(29)31)6-4-11-34(35(21-38(48)49)39(50)46-42)30-16-12-27(13-17-30)25-59(53,54)55/h2-5,7-19,28,34-36H,6,20-25H2,1H3,(H2,43,47)(H,44,51)(H,45,52)(H,46,50)(H,48,49)(H2,53,54,55)(H2,56,57,58)/b11-4+/t28-,34+,35-,36-,42-/m0/s1


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