(phenylmethyl) N-[(2S)-5-azanyl-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16R,17S,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-12-oxidanyl-2,5,7,10,15,19,22-heptakis(oxidanylidene)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-methyl-amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamate

Systemtic Name: (phenylmethyl) N-[(2S)-5-azanyl-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16R,17S,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-12-oxidanyl-2,5,7,10,15,19,22-heptakis(oxidanylidene)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-methyl-amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamate Openeye Name: benzyl N-[(1S)-4-amino-1-[[(1R)-1-[[(3R,6S,8R,12R,13R,16R,17S,20S,23S)-12-hydroxy-3-isobutyl-8-isopropyl-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-13-[(1S)-1-methylpropyl]-2,5,7,10,15,19,22-heptaoxo-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamoyl]-3-methyl-butyl]-methyl-carbamoyl]-4-oxo-butyl]carbamate CAS Name: N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16R,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1,5-dioxopentan-2-yl]carbamic acid (phenylmethyl) ester IUPAC Name: benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16R,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1,5-dioxopentan-2-yl]carbamate Traditional Name: N-[(1S)-4-amino-1-[[(1R)-1-[[(3R,6S,8R,12R,13R,16R,17S,20S,23S)-12-hydroxy-3-isobutyl-8-isopropyl-2,5,7,10,15,19,22-heptaketo-6,17,21-trimethyl-13-[(1S)-1-methylpropyl]-20-p-anisyl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamoyl]-3-methyl-butyl]-methyl-carbamoyl]-4-keto-butyl]carbamic acid benzyl ester Formula: C62H92N8O16 MolecularWeight: 1205.43788

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C(CCC(=O)N)NC(=O)OCC3=CC=CC=C3)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O

Isomeric SMILES

CC[C@H](C)[C@@H]1[C@@H](CC(=O)O[C@@H](C(=O)[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@H]([C@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(=O)N)NC(=O)OCC3=CC=CC=C3)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O

InChI

InChI=1S/C62H92N8O16/c1-14-37(8)51-48(71)32-50(73)86-54(36(6)7)53(74)38(9)55(75)64-44(29-34(2)3)59(79)70-28-18-21-45(70)60(80)69(12)47(31-40-22-24-42(83-13)25-23-40)61(81)85-39(10)52(57(77)66-51)67-56(76)46(30-35(4)5)68(11)58(78)43(26-27-49(63)72)65-62(82)84-33-41-19-16-15-17-20-41/h15-17,19-20,22-25,34-39,43-48,51-52,54,71H,14,18,21,26-33H2,1-13H3,(H2,63,72)(H,64,75)(H,65,82)(H,66,77)(H,67,76)/t37-,38-,39-,43-,44+,45-,46+,47-,48+,51+,52+,54+/m0/s1