methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate

C42H74N2O15 — CID 170942260

About methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate

methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate (PubChem CID 170942260) has the molecular formula C42H74N2O15 and a molecular weight of 847.05 g/mol. Its IUPAC name is methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate
• PubChem CID: 170942260
• Molecular Formula: C42H74N2O15
• Molecular Weight: 847.05 g/mol
• Exact Mass: 846.51
• IUPAC Name: methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate
• SMILES: CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C(=O)/C=C/C(=O)OC)[C@@H]2O)C(C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
• InChI: InChI=1S/C42H74N2O15/c1-15-29-42(10,52)35(48)26(6)43(11)21-22(2)19-40(8,51)37(59-39-33(47)28(18-23(3)55-39)44(12)30(45)16-17-31(46)53-13)24(4)34(25(5)38(50)57-29)58-32-20-41(9,54-14)36(49)27(7)56-32/h16-17,22-29,32-37,39,47-49,51-52H,15,18-21H2,1-14H3/b17-16+/t22-,23-,24+,25-,26-,27-,28+,29-,32-,33-,34+,35-,36-,37-,39+,40?,41+,42-/m0/s1
• InChIKey: JMYCTBVXXGDPTE-ANLTZPBTSA-N
• XLogP: 1.53
• TPSA: 223.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.05
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate (CID 170942260) is methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate is CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C(=O)/C=C/C(=O)OC)[C@@H]2O)C(C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O.

What is the InChIKey of methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate?

The InChIKey is JMYCTBVXXGDPTE-ANLTZPBTSA-N. The full InChI is InChI=1S/C42H74N2O15/c1-15-29-42(10,52)35(48)26(6)43(11)21-22(2)19-40(8,51)37(59-39-33(47)28(18-23(3)55-39)44(12)30(45)16-17-31(46)53-13)24(4)34(25(5)38(50)57-29)58-32-20-41(9,54-14)36(49)27(7)56-32/h16-17,22-29,32-37,39,47-49,51-52H,15,18-21H2,1-14H3/b17-16+/t22-,23-,24+,25-,26-,27-,28+,29-,32-,33-,34+,35-,36-,37-,39+,40?,41+,42-/m0/s1.

What are the key properties of methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate?

methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate has a molecular weight of 847.05 g/mol, XLogP of 1.53, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[(2R,3S,4R,6S)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 170942260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).