[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate

C49H74N2O16 — CID 11286084

About [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate

[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate (PubChem CID 11286084) has the molecular formula C49H74N2O16 and a molecular weight of 947.13 g/mol. Its IUPAC name is [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate
• PubChem CID: 11286084
• Molecular Formula: C49H74N2O16
• Molecular Weight: 947.13 g/mol
• Exact Mass: 946.50
• IUPAC Name: [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate
• 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](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](OC(=O)c2ccccn2)[C@H](C)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O
• InChI: InChI=1S/C49H74N2O16/c1-12-36-33(26-62-49-46(60-11)45(59-10)42(56)31(7)64-49)23-27(3)20-21-35(52)28(4)24-32(17-16-19-38(53)61-13-2)44(67-48-43(57)40(51(8)9)41(55)30(6)63-48)29(5)37(25-39(54)65-36)66-47(58)34-18-14-15-22-50-34/h14-16,18-23,28-33,36-37,40-46,48-49,55-57H,12-13,17,24-26H2,1-11H3/b19-16+,21-20+,27-23+/t28-,29+,30+,31-,32+,33-,36-,37-,40-,41+,42-,43+,44-,45-,46-,48-,49-/m1/s1
• InChIKey: UVTNTRROYDVKAR-IGOPUIJXSA-N
• XLogP: 3.74
• TPSA: 228.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.13
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate?

The IUPAC name of [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate (CID 11286084) is [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate.

What is the SMILES notation for [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate?

The canonical SMILES for [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate 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](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](OC(=O)c2ccccn2)[C@H](C)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O.

What is the InChIKey of [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate?

The InChIKey is UVTNTRROYDVKAR-IGOPUIJXSA-N. The full InChI is InChI=1S/C49H74N2O16/c1-12-36-33(26-62-49-46(60-11)45(59-10)42(56)31(7)64-49)23-27(3)20-21-35(52)28(4)24-32(17-16-19-38(53)61-13-2)44(67-48-43(57)40(51(8)9)41(55)30(6)63-48)29(5)37(25-39(54)65-36)66-47(58)34-18-14-15-22-50-34/h14-16,18-23,28-33,36-37,40-46,48-49,55-57H,12-13,17,24-26H2,1-11H3/b19-16+,21-20+,27-23+/t28-,29+,30+,31-,32+,33-,36-,37-,40-,41+,42-,43+,44-,45-,46-,48-,49-/m1/s1.

What are the key properties of [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate?

[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate has a molecular weight of 947.13 g/mol, XLogP of 3.74, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate is sourced from PubChem (CID 11286084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).