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

C78H142N4O28 — CID 46179531

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

(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 46179531) has the molecular formula C78H142N4O28 and a molecular weight of 1583.99 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 46179531
• Molecular Formula: C78H142N4O28
• Molecular Weight: 1583.99 g/mol
• Exact Mass: 1582.98
• IUPAC Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-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](OC2OC(C)CC(N(C)CCN(C)C3CC(C)OC(O[C@@H]4[C@@H](C)[C@H](OC5CC(C)(OC)C(O)C(C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/OCOCCOC)[C@H](C)C[C@]4(C)O)C3O)C2O)[C@@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C78H142N4O28/c1-26-53-77(19,93)63(85)43(7)57(79-95)39(3)34-73(15,91)67(45(9)61(47(11)69(89)105-53)107-55-36-75(17,97-24)65(87)49(13)103-55)109-71-59(83)51(32-41(5)101-71)81(21)28-29-82(22)52-33-42(6)102-72(60(52)84)110-68-46(10)62(108-56-37-76(18,98-25)66(88)50(14)104-56)48(12)70(90)106-54(27-2)78(20,94)64(86)44(8)58(40(4)35-74(68,16)92)80-100-38-99-31-30-96-23/h39-56,59-68,71-72,83-88,91-95H,26-38H2,1-25H3/b79-57+,80-58+/t39-,40-,41?,42?,43+,44+,45+,46+,47-,48-,49?,50?,51?,52?,53-,54-,55?,56?,59?,60?,61+,62+,63-,64-,65?,66?,67-,68-,71?,72?,73+,74+,75?,76?,77-,78-/m1/s1
• InChIKey: QCHNMUOBTJKFJT-KKTSQBPASA-N
• XLogP: 4.01
• TPSA: 426.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.99
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

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': 'oxime_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-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 46179531) is (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

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

The canonical SMILES for (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-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](OC2OC(C)CC(N(C)CCN(C)C3CC(C)OC(O[C@@H]4[C@@H](C)[C@H](OC5CC(C)(OC)C(O)C(C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/OCOCCOC)[C@H](C)C[C@]4(C)O)C3O)C2O)[C@@](C)(O)C[C@@H](C)/C(=N\O)[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-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The InChIKey is QCHNMUOBTJKFJT-KKTSQBPASA-N. The full InChI is InChI=1S/C78H142N4O28/c1-26-53-77(19,93)63(85)43(7)57(79-95)39(3)34-73(15,91)67(45(9)61(47(11)69(89)105-53)107-55-36-75(17,97-24)65(87)49(13)103-55)109-71-59(83)51(32-41(5)101-71)81(21)28-29-82(22)52-33-42(6)102-72(60(52)84)110-68-46(10)62(108-56-37-76(18,98-25)66(88)50(14)104-56)48(12)70(90)106-54(27-2)78(20,94)64(86)44(8)58(40(4)35-74(68,16)92)80-100-38-99-31-30-96-23/h39-56,59-68,71-72,83-88,91-95H,26-38H2,1-25H3/b79-57+,80-58+/t39-,40-,41?,42?,43+,44+,45+,46+,47-,48-,49?,50?,51?,52?,53-,54-,55?,56?,59?,60?,61+,62+,63-,64-,65?,66?,67-,68-,71?,72?,73+,74+,75?,76?,77-,78-/m1/s1.

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

(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 1583.99 g/mol, XLogP of 4.01, 23 rotatable bonds, 11 hydrogen bond donors, and 32 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-6-[4-[2-[[2-[[(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-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 46179531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).