(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one

C40H74N2O14 — CID 167376473

About (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one (PubChem CID 167376473) has the molecular formula C40H74N2O14 and a molecular weight of 807.03 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one
• PubChem CID: 167376473
• Molecular Formula: C40H74N2O14
• Molecular Weight: 807.03 g/mol
• Exact Mass: 806.51
• IUPAC Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2CC(NC)CC(C)O2)[C@@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C40H74N2O14/c1-14-29-40(10,47)34(43)24(4)32(42-51-21-50-16-15-48-12)22(2)19-38(8,46)36(56-30-18-28(41-11)17-23(3)52-30)25(5)33(26(6)37(45)54-29)55-31-20-39(9,49-13)35(44)27(7)53-31/h22-31,33-36,41,43-44,46-47H,14-21H2,1-13H3/b42-32+/t22-,23?,24+,25+,26-,27?,28?,29-,30?,31?,33+,34-,35?,36-,38+,39?,40-/m1/s1
• InChIKey: SERKIDMUWPCBNS-MUEIHDGPSA-N
• XLogP: 2.90
• TPSA: 205.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one (CID 167376473) is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2CC(NC)CC(C)O2)[C@@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one?

The InChIKey is SERKIDMUWPCBNS-MUEIHDGPSA-N. The full InChI is InChI=1S/C40H74N2O14/c1-14-29-40(10,47)34(43)24(4)32(42-51-21-50-16-15-48-12)22(2)19-38(8,46)36(56-30-18-28(41-11)17-23(3)52-30)25(5)33(26(6)37(45)54-29)55-31-20-39(9,49-13)35(44)27(7)53-31/h22-31,33-36,41,43-44,46-47H,14-21H2,1-13H3/b42-32+/t22-,23?,24+,25+,26-,27?,28?,29-,30?,31?,33+,34-,35?,36-,38+,39?,40-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one?

(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one has a molecular weight of 807.03 g/mol, XLogP of 2.90, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one is sourced from PubChem (CID 167376473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).