N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate

C171H255N3O45S3 — CID 160554802

IUPACN-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate
SMILESCOC(=O)[C@@H](CSCC(=O)CC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)CC(=O)CCCC(=O)C(C)(C)C.COC(=O)[C@H](CSCC(=O)CC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)CC(=O)CCC(=O)C(C)C.COC(=O)[C@H](CSCC(=O)CC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)CC(=O)COCC(=O)C(C)(C)C.CO[C@@H]1[C@H](NC(=O)CCc2ccc(CC(=O)[C@H](C)NC(=O)CCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)CCCc2ccc(NC(=O)CCCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C37H54N2O7.C35H51NO7.C34H52O10S.C33H50O11S.C32H48O10S/c1-23(2)9-16-30-36(7,46-30)34-33(44-8)27(19-20-37(34)22-45-37)39-32(43)17-14-25-10-12-26(13-11-25)21-28(40)24(3)38-31(42)18-15-29(41)35(4,5)6;1-23(2)14-19-28-34(6,43-28)32-31(40-7)26(20-21-35(32)22-41-35)42-30(39)13-8-10-24-15-17-25(18-16-24)36-29(38)12-9-11-27(37)33(3,4)5;1-21(2)12-13-27-33(6,44-27)30-29(40-7)25(14-15-34(30)20-42-34)43-28(38)17-24(36)19-45-18-22(31(39)41-8)16-23(35)10-9-11-26(37)32(3,4)5;1-20(2)9-10-26-32(6,44-26)29-28(39-7)24(11-12-33(29)19-42-33)43-27(37)14-23(35)18-45-17-21(30(38)40-8)13-22(34)15-41-16-25(36)31(3,4)5;1-19(2)8-11-26-31(5,42-26)29-28(38-6)25(12-13-32(29)18-40-32)41-27(36)15-23(34)17-43-16-21(30(37)39-7)14-22(33)9-10-24(35)20(3)4/h9-13,24,27,30,33-34H,14-22H2,1-8H3,(H,38,42)(H,39,43);14-18,26,28,31-32H,8-13,19-22H2,1-7H3,(H,36,38);12,22,25,27,29-30H,9-11,13-20H2,1-8H3;9,21,24,26,28-29H,10-19H2,1-8H3;8,20-21,25-26,28-29H,9-18H2,1-7H3/t24-,27+,30+,33+,34+,36+,37-;26-,28-,31-,32-,34-,35+;22-,25-,27-,29-,30-,33-,34+;21-,24+,26+,28+,29+,32+,33-;21-,25+,26+,28+,29+,31+,32-/m01100/s1
InChIKeyQYNQHXIVDRRFGF-XVAUXUSCSA-N
MW3169.10 g/mol
LogP23.74
Rot. Bonds83

About N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate

N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate (PubChem CID 160554802) has the molecular formula C171H255N3O45S3 and a molecular weight of 3169.10 g/mol. Its IUPAC name is N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate.

Molecular Properties

Compound NameN-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate
PubChem CID160554802
Molecular FormulaC171H255N3O45S3
Molecular Weight3169.10 g/mol
Exact Mass3166.69
IUPAC NameN-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate
SMILESCOC(=O)[C@@H](CSCC(=O)CC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)CC(=O)CCCC(=O)C(C)(C)C.COC(=O)[C@H](CSCC(=O)CC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)CC(=O)CCC(=O)C(C)C.COC(=O)[C@H](CSCC(=O)CC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)CC(=O)COCC(=O)C(C)(C)C.CO[C@@H]1[C@H](NC(=O)CCc2ccc(CC(=O)[C@H](C)NC(=O)CCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)CCCc2ccc(NC(=O)CCCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C37H54N2O7.C35H51NO7.C34H52O10S.C33H50O11S.C32H48O10S/c1-23(2)9-16-30-36(7,46-30)34-33(44-8)27(19-20-37(34)22-45-37)39-32(43)17-14-25-10-12-26(13-11-25)21-28(40)24(3)38-31(42)18-15-29(41)35(4,5)6;1-23(2)14-19-28-34(6,43-28)32-31(40-7)26(20-21-35(32)22-41-35)42-30(39)13-8-10-24-15-17-25(18-16-24)36-29(38)12-9-11-27(37)33(3,4)5;1-21(2)12-13-27-33(6,44-27)30-29(40-7)25(14-15-34(30)20-42-34)43-28(38)17-24(36)19-45-18-22(31(39)41-8)16-23(35)10-9-11-26(37)32(3,4)5;1-20(2)9-10-26-32(6,44-26)29-28(39-7)24(11-12-33(29)19-42-33)43-27(37)14-23(35)18-45-17-21(30(38)40-8)13-22(34)15-41-16-25(36)31(3,4)5;1-19(2)8-11-26-31(5,42-26)29-28(38-6)25(12-13-32(29)18-40-32)41-27(36)15-23(34)17-43-16-21(30(37)39-7)14-22(33)9-10-24(35)20(3)4/h9-13,24,27,30,33-34H,14-22H2,1-8H3,(H,38,42)(H,39,43);14-18,26,28,31-32H,8-13,19-22H2,1-7H3,(H,36,38);12,22,25,27,29-30H,9-11,13-20H2,1-8H3;9,21,24,26,28-29H,10-19H2,1-8H3;8,20-21,25-26,28-29H,9-18H2,1-7H3/t24-,27+,30+,33+,34+,36+,37-;26-,28-,31-,32-,34-,35+;22-,25-,27-,29-,30-,33-,34+;21-,24+,26+,28+,29+,32+,33-;21-,25+,26+,28+,29+,31+,32-/m01100/s1
InChIKeyQYNQHXIVDRRFGF-XVAUXUSCSA-N
XLogP23.74
TPSA656.92 Ų
H-Bond Donors3
H-Bond Acceptors48
Rotatable Bonds83
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003169.10
LogP ≤ 523.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1048

Analyze N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate?
The IUPAC name of N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate (CID 160554802) is N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate.
What is the SMILES notation for N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate?
The canonical SMILES for N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate is COC(=O)[C@@H](CSCC(=O)CC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)CC(=O)CCCC(=O)C(C)(C)C.COC(=O)[C@H](CSCC(=O)CC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)CC(=O)CCC(=O)C(C)C.COC(=O)[C@H](CSCC(=O)CC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)CC(=O)COCC(=O)C(C)(C)C.CO[C@@H]1[C@H](NC(=O)CCc2ccc(CC(=O)[C@H](C)NC(=O)CCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)CCCc2ccc(NC(=O)CCCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate?
The InChIKey is QYNQHXIVDRRFGF-XVAUXUSCSA-N. The full InChI is InChI=1S/C37H54N2O7.C35H51NO7.C34H52O10S.C33H50O11S.C32H48O10S/c1-23(2)9-16-30-36(7,46-30)34-33(44-8)27(19-20-37(34)22-45-37)39-32(43)17-14-25-10-12-26(13-11-25)21-28(40)24(3)38-31(42)18-15-29(41)35(4,5)6;1-23(2)14-19-28-34(6,43-28)32-31(40-7)26(20-21-35(32)22-41-35)42-30(39)13-8-10-24-15-17-25(18-16-24)36-29(38)12-9-11-27(37)33(3,4)5;1-21(2)12-13-27-33(6,44-27)30-29(40-7)25(14-15-34(30)20-42-34)43-28(38)17-24(36)19-45-18-22(31(39)41-8)16-23(35)10-9-11-26(37)32(3,4)5;1-20(2)9-10-26-32(6,44-26)29-28(39-7)24(11-12-33(29)19-42-33)43-27(37)14-23(35)18-45-17-21(30(38)40-8)13-22(34)15-41-16-25(36)31(3,4)5;1-19(2)8-11-26-31(5,42-26)29-28(38-6)25(12-13-32(29)18-40-32)41-27(36)15-23(34)17-43-16-21(30(37)39-7)14-22(33)9-10-24(35)20(3)4/h9-13,24,27,30,33-34H,14-22H2,1-8H3,(H,38,42)(H,39,43);14-18,26,28,31-32H,8-13,19-22H2,1-7H3,(H,36,38);12,22,25,27,29-30H,9-11,13-20H2,1-8H3;9,21,24,26,28-29H,10-19H2,1-8H3;8,20-21,25-26,28-29H,9-18H2,1-7H3/t24-,27+,30+,33+,34+,36+,37-;26-,28-,31-,32-,34-,35+;22-,25-,27-,29-,30-,33-,34+;21-,24+,26+,28+,29+,32+,33-;21-,25+,26+,28+,29+,31+,32-/m01100/s1.
What are the key properties of N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate?
N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate has a molecular weight of 3169.10 g/mol, XLogP of 23.74, 83 rotatable bonds, 3 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide;[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[(6,6-dimethyl-5-oxoheptanoyl)amino]phenyl]butanoate;methyl (2R)-5-(3,3-dimethyl-2-oxobutoxy)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-4-oxopentanoate;methyl (2S)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-9,9-dimethyl-4,8-dioxodecanoate;methyl (2R)-2-[[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylmethyl]-8-methyl-4,7-dioxononanoate is sourced from PubChem (CID 160554802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).