N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide

C57H103N5O20 — CID 58803947

About N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide

N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide (PubChem CID 58803947) has the molecular formula C57H103N5O20 and a molecular weight of 1178.47 g/mol. Its IUPAC name is N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide.

Molecular Properties

• Compound Name: N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide
• PubChem CID: 58803947
• Molecular Formula: C57H103N5O20
• Molecular Weight: 1178.47 g/mol
• Exact Mass: 1177.72
• IUPAC Name: N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCNC(=O)CCCN(C)[C@@H]2[C@H](O)[C@H](NC)[C@H]3O[C@@]4(O)C(=O)C[C@@H](C)O[C@H]4O[C@@H]3[C@H]2O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C57H103N5O20/c1-17-36-56(11,72)48(68)30(5)39(60-21-20-59-37(64)19-18-22-62(15)41-43(66)40(58-12)46-47(44(41)67)80-53-57(73,82-46)35(63)24-29(4)76-53)27(2)25-54(9,71)50(81-52-42(65)34(61(13)14)23-28(3)75-52)31(6)45(32(7)51(70)78-36)79-38-26-55(10,74-16)49(69)33(8)77-38/h27-34,36,38-50,52-53,58,60,65-69,71-73H,17-26H2,1-16H3,(H,59,64)/t27-,28?,29-,30+,31+,32-,33?,34?,36-,38?,39+,40+,41-,42?,43-,44+,45+,46-,47-,48-,49?,50-,52?,53+,54-,55?,56-,57+/m1/s1
• InChIKey: SASGIHJQBLCXTG-GBRYCZNXSA-N
• XLogP: -1.13
• TPSA: 338.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.47
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide?

The IUPAC name of N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide (CID 58803947) is N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide.

What is the SMILES notation for N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide?

The canonical SMILES for N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCNC(=O)CCCN(C)[C@@H]2[C@H](O)[C@H](NC)[C@H]3O[C@@]4(O)C(=O)C[C@@H](C)O[C@H]4O[C@@H]3[C@H]2O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide?

The InChIKey is SASGIHJQBLCXTG-GBRYCZNXSA-N. The full InChI is InChI=1S/C57H103N5O20/c1-17-36-56(11,72)48(68)30(5)39(60-21-20-59-37(64)19-18-22-62(15)41-43(66)40(58-12)46-47(44(41)67)80-53-57(73,82-46)35(63)24-29(4)76-53)27(2)25-54(9,71)50(81-52-42(65)34(61(13)14)23-28(3)75-52)31(6)45(32(7)51(70)78-36)79-38-26-55(10,74-16)49(69)33(8)77-38/h27-34,36,38-50,52-53,58,60,65-69,71-73H,17-26H2,1-16H3,(H,59,64)/t27-,28?,29-,30+,31+,32-,33?,34?,36-,38?,39+,40+,41-,42?,43-,44+,45+,46-,47-,48-,49?,50-,52?,53+,54-,55?,56-,57+/m1/s1.

What are the key properties of N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide?

N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide has a molecular weight of 1178.47 g/mol, XLogP of -1.13, 17 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethyl]-4-[methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]amino]butanamide is sourced from PubChem (CID 58803947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).