ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate

C55H87N3O21 — CID 11332251

About ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate

ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate (PubChem CID 11332251) has the molecular formula C55H87N3O21 and a molecular weight of 1126.30 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate
• PubChem CID: 11332251
• Molecular Formula: C55H87N3O21
• Molecular Weight: 1126.30 g/mol
• Exact Mass: 1125.58
• IUPAC Name: ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate
• SMILES: CCOC(=O)/C=C/C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](N(NC(=O)OCC)C(=O)OCC)[C@H](C)[C@H]1O[C@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](N(C)C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C55H87N3O21/c1-17-42-39(29-72-52-51(68-16)50(67-15)48(34(9)73-52)76-36(11)60)26-30(5)24-25-41(62)31(6)27-38(22-21-23-43(63)69-18-2)46(32(7)40(28-44(64)78-42)58(55(66)71-20-4)56-54(65)70-19-3)79-53-49(77-37(12)61)45(57(13)14)47(33(8)74-53)75-35(10)59/h21,23-26,31-34,38-40,42,45-53H,17-20,22,27-29H2,1-16H3,(H,56,65)/b23-21+,25-24+,30-26+/t31-,32+,33+,34-,38+,39-,40-,42-,45-,46-,47+,48-,49+,50-,51-,52-,53-/m1/s1
• InChIKey: TWSNPQAYBFFBDQ-KUTYEPADSA-N
• XLogP: 5.32
• TPSA: 275.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.30
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate?

The IUPAC name of ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate (CID 11332251) is ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate.

What is the SMILES notation for ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate?

The canonical SMILES for ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate is CCOC(=O)/C=C/C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](N(NC(=O)OCC)C(=O)OCC)[C@H](C)[C@H]1O[C@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](N(C)C)[C@@H]1OC(C)=O.

What is the InChIKey of ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate?

The InChIKey is TWSNPQAYBFFBDQ-KUTYEPADSA-N. The full InChI is InChI=1S/C55H87N3O21/c1-17-42-39(29-72-52-51(68-16)50(67-15)48(34(9)73-52)76-36(11)60)26-30(5)24-25-41(62)31(6)27-38(22-21-23-43(63)69-18-2)46(32(7)40(28-44(64)78-42)58(55(66)71-20-4)56-54(65)70-19-3)79-53-49(77-37(12)61)45(57(13)14)47(33(8)74-53)75-35(10)59/h21,23-26,31-34,38-40,42,45-53H,17-20,22,27-29H2,1-16H3,(H,56,65)/b23-21+,25-24+,30-26+/t31-,32+,33+,34-,38+,39-,40-,42-,45-,46-,47+,48-,49+,50-,51-,52-,53-/m1/s1.

What are the key properties of ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate?

ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate has a molecular weight of 1126.30 g/mol, XLogP of 5.32, 19 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate is sourced from PubChem (CID 11332251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).