3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

C180H185N13O38 — CID 158406420

About 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (PubChem CID 158406420) has the molecular formula C180H185N13O38 and a molecular weight of 3138.51 g/mol. Its IUPAC name is 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
• PubChem CID: 158406420
• Molecular Formula: C180H185N13O38
• Molecular Weight: 3138.51 g/mol
• Exact Mass: 3136.29
• IUPAC Name: 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)CC2C[C@@H](O[C@H]5C[C@](O)(C(=O)CO)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)O[C@H](C)[C@@H]2O)C4=N3)C(CC)=C1C.C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C.C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)O[C@H](C(=O)O[C@H]2C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@]7(OC(C)=O)CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(C)=O)C(=C2C)C5(C)C)[C@H](NC(=O)c2ccccc2)c2ccccc2)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C82H85N5O18.C63H64N4O15.C35H36N4O5/c1-14-49-39(3)52-33-54-41(5)51(67(85-54)63-64(77(96)99-13)69(92)62-42(6)55(86-68(62)63)35-57-50(15-2)40(4)53(84-57)34-56(49)83-52)31-32-61(91)103-71(66(46-25-19-16-20-26-46)87-75(94)47-27-21-17-22-28-47)78(97)102-58-37-82(98)74(104-76(95)48-29-23-18-24-30-48)72-80(12,59(90)36-60-81(72,38-100-60)105-45(9)89)73(93)70(101-44(8)88)65(43(58)7)79(82,10)11;1-10-32-25(3)37-19-39-27(5)34(54(66-39)50-53(62(77)80-9)59(74)47-28(6)40(67-55(47)50)21-42-33(11-2)26(4)38(65-42)20-41(32)64-37)16-15-31(69)17-30-18-46(81-29(7)56(30)71)82-44-23-63(78,45(70)24-68)22-36-49(44)61(76)52-51(58(36)73)57(72)35-13-12-14-43(79-8)48(35)60(52)75;1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h14,16-30,33-35,41,51,58-60,64,66,70-72,74,85,90,92,98H,1,15,31-32,36-38H2,2-13H3,(H,87,94);10,12-14,19-21,27,29-30,34,44,46,53,56,66,68,71,73-74,76,78H,1,11,15-18,22-24H2,2-9H3;8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/b54-33-,56-34-,57-35-,67-63-;39-19-,41-20-,42-21-,54-50-;24-12-,26-13-,27-14-,32-30-/t41-,51-,58-,59-,60+,64?,66+,70+,71-,72-,74-,80+,81-,82+;27-,29+,30?,34-,44-,46+,53?,56-,63-;17-,21-,31?/m000/s1
• InChIKey: ICMIMFVUMKMGJO-VRUUEVKXSA-N
• XLogP: 23.72
• TPSA: 748.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 49
• Rotatable Bonds: 36
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3138.51
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The IUPAC name of 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (CID 158406420) is 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.

What is the SMILES notation for 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The canonical SMILES for 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)CC2C[C@@H](O[C@H]5C[C@](O)(C(=O)CO)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)O[C@H](C)[C@@H]2O)C4=N3)C(CC)=C1C.C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C.C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)O[C@H](C(=O)O[C@H]2C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@]7(OC(C)=O)CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(C)=O)C(=C2C)C5(C)C)[C@H](NC(=O)c2ccccc2)c2ccccc2)C4=N3)C(CC)=C1C.

What is the InChIKey of 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The InChIKey is ICMIMFVUMKMGJO-VRUUEVKXSA-N. The full InChI is InChI=1S/C82H85N5O18.C63H64N4O15.C35H36N4O5/c1-14-49-39(3)52-33-54-41(5)51(67(85-54)63-64(77(96)99-13)69(92)62-42(6)55(86-68(62)63)35-57-50(15-2)40(4)53(84-57)34-56(49)83-52)31-32-61(91)103-71(66(46-25-19-16-20-26-46)87-75(94)47-27-21-17-22-28-47)78(97)102-58-37-82(98)74(104-76(95)48-29-23-18-24-30-48)72-80(12,59(90)36-60-81(72,38-100-60)105-45(9)89)73(93)70(101-44(8)88)65(43(58)7)79(82,10)11;1-10-32-25(3)37-19-39-27(5)34(54(66-39)50-53(62(77)80-9)59(74)47-28(6)40(67-55(47)50)21-42-33(11-2)26(4)38(65-42)20-41(32)64-37)16-15-31(69)17-30-18-46(81-29(7)56(30)71)82-44-23-63(78,45(70)24-68)22-36-49(44)61(76)52-51(58(36)73)57(72)35-13-12-14-43(79-8)48(35)60(52)75;1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h14,16-30,33-35,41,51,58-60,64,66,70-72,74,85,90,92,98H,1,15,31-32,36-38H2,2-13H3,(H,87,94);10,12-14,19-21,27,29-30,34,44,46,53,56,66,68,71,73-74,76,78H,1,11,15-18,22-24H2,2-9H3;8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/b54-33-,56-34-,57-35-,67-63-;39-19-,41-20-,42-21-,54-50-;24-12-,26-13-,27-14-,32-30-/t41-,51-,58-,59-,60+,64?,66+,70+,71-,72-,74-,80+,81-,82+;27-,29+,30?,34-,44-,46+,53?,56-,63-;17-,21-,31?/m000/s1.

What are the key properties of 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate has a molecular weight of 3138.51 g/mol, XLogP of 23.72, 36 rotatable bonds, 15 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;methyl (21S,22S)-22-[3-[(1R,2S)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate;methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[4-[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-3-oxobutyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is sourced from PubChem (CID 158406420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).