(3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione

C50H80N4O12 — CID 11766349

About (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione

(3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione (PubChem CID 11766349) has the molecular formula C50H80N4O12 and a molecular weight of 929.21 g/mol. Its IUPAC name is (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione
• PubChem CID: 11766349
• Molecular Formula: C50H80N4O12
• Molecular Weight: 929.21 g/mol
• Exact Mass: 928.58
• IUPAC Name: (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCCNc2ccc(Oc3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C50H80N4O12/c1-12-41-50(8,59)45(57)34(4)42(53-62-29-26-51-24-16-27-61-28-17-25-52-37-20-22-39(23-21-37)64-38-18-14-13-15-19-38)32(2)31-49(7,60-11)46(35(5)43(55)36(6)47(58)65-41)66-48-44(56)40(54(9)10)30-33(3)63-48/h13-15,18-23,32-36,40-41,44-46,48,51-52,56-57,59H,12,16-17,24-31H2,1-11H3/b53-42+/t32-,33-,34+,35+,36-,40+,41-,44-,45-,46-,48+,49+,50-/m1/s1
• InChIKey: HQQYMFMGSPERGZ-ANDYJTHISA-N
• XLogP: 5.82
• TPSA: 199.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.21
LogP ≤ 5	5.82
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': 'beta-keto/anhydride', '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,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione?

The IUPAC name of (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione (CID 11766349) is (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione.

What is the SMILES notation for (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione?

The canonical SMILES for (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCCNc2ccc(Oc3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione?

The InChIKey is HQQYMFMGSPERGZ-ANDYJTHISA-N. The full InChI is InChI=1S/C50H80N4O12/c1-12-41-50(8,59)45(57)34(4)42(53-62-29-26-51-24-16-27-61-28-17-25-52-37-20-22-39(23-21-37)64-38-18-14-13-15-19-38)32(2)31-49(7,60-11)46(35(5)43(55)36(6)47(58)65-41)66-48-44(56)40(54(9)10)30-33(3)63-48/h13-15,18-23,32-36,40-41,44-46,48,51-52,56-57,59H,12,16-17,24-31H2,1-11H3/b53-42+/t32-,33-,34+,35+,36-,40+,41-,44-,45-,46-,48+,49+,50-/m1/s1.

What are the key properties of (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione?

(3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione has a molecular weight of 929.21 g/mol, XLogP of 5.82, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7S,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[2-[3-[3-(4-phenoxyanilino)propoxy]propylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 11766349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).