2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C50H75N5O16 — CID 134317123

IUPAC2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1O[C@H](C)C(O)C(OC)C1OC
InChIInChI=1S/C50H75N5O16/c1-10-40-35(27-67-50-48(66-9)47(65-8)44(61)32(6)69-50)23-28(2)11-16-38(57)29(3)24-34(19-22-56)46(30(4)39(58)25-41(59)70-40)71-49-45(62)42(43(60)31(5)68-49)53(7)20-18-36-26-54(52-51-36)21-17-33-12-14-37(15-13-33)55(63)64/h11-16,22-23,26,29-32,34-35,39-40,42-50,58,60-62H,10,17-21,24-25,27H2,1-9H3/b16-11+,28-23+/t29-,30+,31?,32-,34+,35-,39-,40-,42?,43?,44?,45?,46-,47?,48?,49?,50?/m1/s1
InChIKeyFDSLDPGCUFKZKM-HYXDQYAXSA-N
MW1002.17 g/mol
LogP2.92
Rot. Bonds18

About 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 134317123) has the molecular formula C50H75N5O16 and a molecular weight of 1002.17 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
PubChem CID134317123
Molecular FormulaC50H75N5O16
Molecular Weight1002.17 g/mol
Exact Mass1001.52
IUPAC Name2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1O[C@H](C)C(O)C(OC)C1OC
InChIInChI=1S/C50H75N5O16/c1-10-40-35(27-67-50-48(66-9)47(65-8)44(61)32(6)69-50)23-28(2)11-16-38(57)29(3)24-34(19-22-56)46(30(4)39(58)25-41(59)70-40)71-49-45(62)42(43(60)31(5)68-49)53(7)20-18-36-26-54(52-51-36)21-17-33-12-14-37(15-13-33)55(63)64/h11-16,22-23,26,29-32,34-35,39-40,42-50,58,60-62H,10,17-21,24-25,27H2,1-9H3/b16-11+,28-23+/t29-,30+,31?,32-,34+,35-,39-,40-,42?,43?,44?,45?,46-,47?,48?,49?,50?/m1/s1
InChIKeyFDSLDPGCUFKZKM-HYXDQYAXSA-N
XLogP2.92
TPSA273.83 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.17
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 134317123) is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1O[C@H](C)C(O)C(OC)C1OC.
What is the InChIKey of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The InChIKey is FDSLDPGCUFKZKM-HYXDQYAXSA-N. The full InChI is InChI=1S/C50H75N5O16/c1-10-40-35(27-67-50-48(66-9)47(65-8)44(61)32(6)69-50)23-28(2)11-16-38(57)29(3)24-34(19-22-56)46(30(4)39(58)25-41(59)70-40)71-49-45(62)42(43(60)31(5)68-49)53(7)20-18-36-26-54(52-51-36)21-17-33-12-14-37(15-13-33)55(63)64/h11-16,22-23,26,29-32,34-35,39-40,42-50,58,60-62H,10,17-21,24-25,27H2,1-9H3/b16-11+,28-23+/t29-,30+,31?,32-,34+,35-,39-,40-,42?,43?,44?,45?,46-,47?,48?,49?,50?/m1/s1.
What are the key properties of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 1002.17 g/mol, XLogP of 2.92, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 134317123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).