(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C51H83N5O16 — CID 118136858

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 118136858) has the molecular formula C51H83N5O16 and a molecular weight of 1022.24 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 118136858
• Molecular Formula: C51H83N5O16
• Molecular Weight: 1022.24 g/mol
• Exact Mass: 1021.58
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• 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)CCCc3cn(C(c4ccc([N+](=O)[O-])cc4)C(C)CO)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C51H83N5O16/c1-14-38-51(11,64)44(60)30(5)41(58)27(2)23-49(9,63)46(31(6)43(32(7)47(62)70-38)71-39-24-50(10,67-13)45(61)33(8)69-39)72-48-42(59)37(22-29(4)68-48)54(12)21-15-16-35-25-55(53-52-35)40(28(3)26-57)34-17-19-36(20-18-34)56(65)66/h17-20,25,27-33,37-40,42-46,48,57,59-61,63-64H,14-16,21-24,26H2,1-13H3/t27-,28?,29-,30+,31+,32-,33+,37+,38-,39+,40?,42-,43+,44-,45+,46-,48+,49-,50-,51-/m1/s1
• InChIKey: OCERBCVXCHTIND-SPHRZWEISA-N
• XLogP: 3.51
• TPSA: 287.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.24
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 118136858) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione 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)CCCc3cn(C(c4ccc([N+](=O)[O-])cc4)C(C)CO)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is OCERBCVXCHTIND-SPHRZWEISA-N. The full InChI is InChI=1S/C51H83N5O16/c1-14-38-51(11,64)44(60)30(5)41(58)27(2)23-49(9,63)46(31(6)43(32(7)47(62)70-38)71-39-24-50(10,67-13)45(61)33(8)69-39)72-48-42(59)37(22-29(4)68-48)54(12)21-15-16-35-25-55(53-52-35)40(28(3)26-57)34-17-19-36(20-18-34)56(65)66/h17-20,25,27-33,37-40,42-46,48,57,59-61,63-64H,14-16,21-24,26H2,1-13H3/t27-,28?,29-,30+,31+,32-,33+,37+,38-,39+,40?,42-,43+,44-,45+,46-,48+,49-,50-,51-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 1022.24 g/mol, XLogP of 3.51, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[3-[1-[3-hydroxy-2-methyl-1-(4-nitrophenyl)propyl]triazol-4-yl]propyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 118136858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).