4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate

C158H206ClN13O37 — CID 159517916

About 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate

4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate (PubChem CID 159517916) has the molecular formula C158H206ClN13O37 and a molecular weight of 2914.89 g/mol. Its IUPAC name is 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate.

Molecular Properties

• Compound Name: 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate
• PubChem CID: 159517916
• Molecular Formula: C158H206ClN13O37
• Molecular Weight: 2914.89 g/mol
• Exact Mass: 2912.43
• IUPAC Name: 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate
• SMILES: CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(C)=O)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)CC2)/C=C/[C@@H]1C.CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(C)=O)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](N)C(C)C)cc3)CC2)/C=C/[C@@H]1C.NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C77H101N5O17.C56H85N5O15.C18H16N2O.C7H4ClNO4/c1-10-64(86)52(6)72-66(96-72)46-76(8,94)37-18-19-50(4)71-51(5)28-35-67(77(9,99-53(7)83)38-36-60(85)45-70(90)98-71)97-75(93)81-41-39-80(40-42-81)74(92)95-48-55-31-29-54(30-32-55)43-65(87)62(24-14-16-26-68(78)88)79-73(91)61(49(2)3)44-59(84)23-17-27-69(89)82-47-58-22-12-11-20-56(58)33-34-57-21-13-15-25-63(57)82;1-10-43(64)37(6)51-45(73-51)32-55(8,71)24-13-14-35(4)50-36(5)17-22-46(56(9,76-38(7)62)25-23-41(63)31-48(67)75-50)74-54(70)61-28-26-60(27-29-61)53(69)72-33-40-20-18-39(19-21-40)30-44(65)42(15-11-12-16-47(57)66)59-52(68)49(58)34(2)3;19-12-11-18(21)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h11-13,15,18-22,25,28-32,35,37,49,51-52,60-62,64,66-67,71-72,85-86,94H,10,14,16-17,23-24,26-27,36,38-48H2,1-9H3,(H2,78,88)(H,79,91);13-14,17-22,24,34,36-37,41-43,45-46,49-51,63-64,71H,10-12,15-16,23,25-33,58H2,1-9H3,(H2,57,66)(H,59,68);1-8H,11-13,19H2;1-4H/b35-28+,37-18+,50-19+;22-17+,24-13+,35-14+;;/t51-,52+,60+,61-,62-,64-,66+,67-,71+,72+,76-,77+;36-,37+,41+,42-,43-,45+,46-,49-,50+,51+,55-,56+;;/m00../s1
• InChIKey: MBLALYFZKGQOQU-SRPZUYDCSA-N
• XLogP: 18.70
• TPSA: 727.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 56
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2914.89
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate?

The IUPAC name of 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate (CID 159517916) is 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate.

What is the SMILES notation for 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate?

The canonical SMILES for 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(C)=O)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)CC2)/C=C/[C@@H]1C.CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(C)=O)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](N)C(C)C)cc3)CC2)/C=C/[C@@H]1C.NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate?

The InChIKey is MBLALYFZKGQOQU-SRPZUYDCSA-N. The full InChI is InChI=1S/C77H101N5O17.C56H85N5O15.C18H16N2O.C7H4ClNO4/c1-10-64(86)52(6)72-66(96-72)46-76(8,94)37-18-19-50(4)71-51(5)28-35-67(77(9,99-53(7)83)38-36-60(85)45-70(90)98-71)97-75(93)81-41-39-80(40-42-81)74(92)95-48-55-31-29-54(30-32-55)43-65(87)62(24-14-16-26-68(78)88)79-73(91)61(49(2)3)44-59(84)23-17-27-69(89)82-47-58-22-12-11-20-56(58)33-34-57-21-13-15-25-63(57)82;1-10-43(64)37(6)51-45(73-51)32-55(8,71)24-13-14-35(4)50-36(5)17-22-46(56(9,76-38(7)62)25-23-41(63)31-48(67)75-50)74-54(70)61-28-26-60(27-29-61)53(69)72-33-40-20-18-39(19-21-40)30-44(65)42(15-11-12-16-47(57)66)59-52(68)49(58)34(2)3;19-12-11-18(21)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h11-13,15,18-22,25,28-32,35,37,49,51-52,60-62,64,66-67,71-72,85-86,94H,10,14,16-17,23-24,26-27,36,38-48H2,1-9H3,(H2,78,88)(H,79,91);13-14,17-22,24,34,36-37,41-43,45-46,49-51,63-64,71H,10-12,15-16,23,25-33,58H2,1-9H3,(H2,57,66)(H,59,68);1-8H,11-13,19H2;1-4H/b35-28+,37-18+,50-19+;22-17+,24-13+,35-14+;;/t51-,52+,60+,61-,62-,64-,66+,67-,71+,72+,76-,77+;36-,37+,41+,42-,43-,45+,46-,49-,50+,51+,55-,56+;;/m00../s1.

What are the key properties of 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate?

4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate has a molecular weight of 2914.89 g/mol, XLogP of 18.70, 56 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[(3S)-8-amino-3-[[(2S)-8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate;3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 159517916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).