(3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione

C51H82N4O11 — CID 10350849

About (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione

(3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione (PubChem CID 10350849) has the molecular formula C51H82N4O11 and a molecular weight of 927.23 g/mol. Its IUPAC name is (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione
• PubChem CID: 10350849
• Molecular Formula: C51H82N4O11
• Molecular Weight: 927.23 g/mol
• Exact Mass: 926.60
• IUPAC Name: (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]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\OCCNCCCCCCNCc2cccc(Oc3ccccc3)c2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C51H82N4O11/c1-12-42-51(8,60)46(58)35(4)43(54-62-28-27-52-25-18-13-14-19-26-53-32-38-21-20-24-40(30-38)64-39-22-16-15-17-23-39)33(2)31-50(7,61-11)47(36(5)44(56)37(6)48(59)65-42)66-49-45(57)41(55(9)10)29-34(3)63-49/h15-17,20-24,30,33-37,41-42,45-47,49,52-53,57-58,60H,12-14,18-19,25-29,31-32H2,1-11H3/b54-43+/t33-,34-,35+,36+,37-,41+,42+,45-,46-,47-,49+,50+,51-/m1/s1
• InChIKey: VOOWPKNFFJYJPM-KDNKELMCSA-N
• XLogP: 6.26
• TPSA: 189.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.23
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione?

The IUPAC name of (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione (CID 10350849) is (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione.

What is the SMILES notation for (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione?

The canonical SMILES for (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]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\OCCNCCCCCCNCc2cccc(Oc3ccccc3)c2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione?

The InChIKey is VOOWPKNFFJYJPM-KDNKELMCSA-N. The full InChI is InChI=1S/C51H82N4O11/c1-12-42-51(8,60)46(58)35(4)43(54-62-28-27-52-25-18-13-14-19-26-53-32-38-21-20-24-40(30-38)64-39-22-16-15-17-23-39)33(2)31-50(7,61-11)47(36(5)44(56)37(6)48(59)65-42)66-49-45(57)41(55(9)10)29-34(3)63-49/h15-17,20-24,30,33-37,41-42,45-47,49,52-53,57-58,60H,12-14,18-19,25-29,31-32H2,1-11H3/b54-43+/t33-,34-,35+,36+,37-,41+,42+,45-,46-,47-,49+,50+,51-/m1/s1.

What are the key properties of (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione?

(3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione has a molecular weight of 927.23 g/mol, XLogP of 6.26, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7S,9R,10E,11S,12R,13S,14S)-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-[6-[(3-phenoxyphenyl)methylamino]hexylamino]ethoxyimino]-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 10350849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).