[(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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C50H72N2O17 — CID 11263165

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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 11263165) has the molecular formula C50H72N2O17 and a molecular weight of 973.12 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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 11263165
• Molecular Formula: C50H72N2O17
• Molecular Weight: 973.12 g/mol
• Exact Mass: 972.48
• 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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: CC[C@H]1OC(=O)C[C@@H](OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C50H72N2O17/c1-11-38-35(27-64-50-48(63-10)47(62-9)44(58)32(6)66-50)24-28(2)15-21-37(54)29(3)25-34(14-12-13-23-53)46(69-49-45(59)42(51(7)8)43(57)31(5)65-49)30(4)39(26-41(56)67-38)68-40(55)22-18-33-16-19-36(20-17-33)52(60)61/h12-13,15-24,29-32,34-35,38-39,42-50,57-59H,11,14,25-27H2,1-10H3/b13-12+,21-15+,22-18+,28-24+/t29-,30+,31+,32-,34+,35-,38-,39-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m1/s1
• InChIKey: ZWNIPQFZXMAQFT-RPSLJLGFSA-N
• XLogP: 4.29
• TPSA: 249.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.12
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?

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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 11263165) 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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?

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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is CC[C@H]1OC(=O)C[C@@H](OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.

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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is ZWNIPQFZXMAQFT-RPSLJLGFSA-N. The full InChI is InChI=1S/C50H72N2O17/c1-11-38-35(27-64-50-48(63-10)47(62-9)44(58)32(6)66-50)24-28(2)15-21-37(54)29(3)25-34(14-12-13-23-53)46(69-49-45(59)42(51(7)8)43(57)31(5)65-49)30(4)39(26-41(56)67-38)68-40(55)22-18-33-16-19-36(20-17-33)52(60)61/h12-13,15-24,29-32,34-35,38-39,42-50,57-59H,11,14,25-27H2,1-10H3/b13-12+,21-15+,22-18+,28-24+/t29-,30+,31+,32-,34+,35-,38-,39-,42-,43+,44-,45+,46-,47-,48-,49-,50-/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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[(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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 973.12 g/mol, XLogP of 4.29, 16 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-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-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 11263165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).