(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione

C36H60N4O9 — CID 136954706

About (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione

(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione (PubChem CID 136954706) has the molecular formula C36H60N4O9 and a molecular weight of 692.89 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione
• PubChem CID: 136954706
• Molecular Formula: C36H60N4O9
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.44
• IUPAC Name: (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)/C(=N\N=C(/C)c2ccc[nH]2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C36H60N4O9/c1-13-27-36(9,45)31(43)21(4)28(39-38-24(7)25-15-14-16-37-25)19(2)18-35(8,46-12)32(22(5)29(41)23(6)33(44)48-27)49-34-30(42)26(40(10)11)17-20(3)47-34/h14-16,19-23,26-27,30-32,34,37,42-43,45H,13,17-18H2,1-12H3/b38-24+,39-28+/t19-,20?,21+,22+,23-,26?,27-,30?,31-,32-,34?,35-,36-/m1/s1
• InChIKey: DDQRULXHBZZJBR-AOOCGNNXSA-N
• XLogP: 3.35
• TPSA: 175.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione?

The IUPAC name of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione (CID 136954706) is (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione.

What is the SMILES notation for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione?

The canonical SMILES for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)/C(=N\N=C(/C)c2ccc[nH]2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione?

The InChIKey is DDQRULXHBZZJBR-AOOCGNNXSA-N. The full InChI is InChI=1S/C36H60N4O9/c1-13-27-36(9,45)31(43)21(4)28(39-38-24(7)25-15-14-16-37-25)19(2)18-35(8,46-12)32(22(5)29(41)23(6)33(44)48-27)49-34-30(42)26(40(10)11)17-20(3)47-34/h14-16,19-23,26-27,30-32,34,37,42-43,45H,13,17-18H2,1-12H3/b38-24+,39-28+/t19-,20?,21+,22+,23-,26?,27-,30?,31-,32-,34?,35-,36-/m1/s1.

What are the key properties of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione?

(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione has a molecular weight of 692.89 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 136954706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).