4-[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]ethylamino]-4-oxobutanoic acid

C43H79N3O15 — CID 58803956

About 4-[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]ethylamino]-4-oxobutanoic acid

4-[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]ethylamino]-4-oxobutanoic acid (PubChem CID 58803956) has the molecular formula C43H79N3O15 and a molecular weight of 878.11 g/mol. Its IUPAC name is 4-[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]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[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]ethylamino]-4-oxobutanoic acid
• PubChem CID: 58803956
• Molecular Formula: C43H79N3O15
• Molecular Weight: 878.11 g/mol
• Exact Mass: 877.55
• IUPAC Name: 4-[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]ethylamino]-4-oxobutanoic acid
• 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)CCC(=O)O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C43H79N3O15/c1-14-29-43(10,55)36(51)24(4)33(45-18-17-44-30(47)15-16-31(48)49)22(2)20-41(8,54)38(61-40-34(50)28(46(11)12)19-23(3)57-40)25(5)35(26(6)39(53)59-29)60-32-21-42(9,56-13)37(52)27(7)58-32/h22-29,32-38,40,45,50-52,54-55H,14-21H2,1-13H3,(H,44,47)(H,48,49)/t22-,23?,24+,25+,26-,27?,28?,29-,32?,33+,34?,35+,36-,37?,38-,40?,41-,42?,43-/m1/s1
• InChIKey: FTBHXRYQOQKJMK-MJRNIPKMSA-N
• XLogP: 1.16
• TPSA: 255.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.11
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[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]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[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]ethylamino]-4-oxobutanoic acid (CID 58803956) is 4-[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]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[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]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[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]ethylamino]-4-oxobutanoic acid 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)CCC(=O)O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 4-[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]ethylamino]-4-oxobutanoic acid?

The InChIKey is FTBHXRYQOQKJMK-MJRNIPKMSA-N. The full InChI is InChI=1S/C43H79N3O15/c1-14-29-43(10,55)36(51)24(4)33(45-18-17-44-30(47)15-16-31(48)49)22(2)20-41(8,54)38(61-40-34(50)28(46(11)12)19-23(3)57-40)25(5)35(26(6)39(53)59-29)60-32-21-42(9,56-13)37(52)27(7)58-32/h22-29,32-38,40,45,50-52,54-55H,14-21H2,1-13H3,(H,44,47)(H,48,49)/t22-,23?,24+,25+,26-,27?,28?,29-,32?,33+,34?,35+,36-,37?,38-,40?,41-,42?,43-/m1/s1.

What are the key properties of 4-[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]ethylamino]-4-oxobutanoic acid?

4-[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]ethylamino]-4-oxobutanoic acid has a molecular weight of 878.11 g/mol, XLogP of 1.16, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 58803956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).