1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea

C32H55N3O9 — CID 59886823

About 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea

1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea (PubChem CID 59886823) has the molecular formula C32H55N3O9 and a molecular weight of 625.80 g/mol. Its IUPAC name is 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea
• PubChem CID: 59886823
• Molecular Formula: C32H55N3O9
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.39
• IUPAC Name: 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea
• SMILES: CONC(=O)NC1(C)/C=C(\C)C(=O)C(C)CC(C)(C)C(OC2O[C@H](C)CC(N(C)C)C2OC)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]1C
• InChI: InChI=1S/C32H55N3O9/c1-17-15-31(7,8)27(44-29-26(40-12)23(35(10)11)14-19(3)42-29)20(4)25(37)21(5)28(38)43-22(6)32(9,16-18(2)24(17)36)33-30(39)34-41-13/h16-17,19-23,26-27,29H,14-15H2,1-13H3,(H2,33,34,39)/b18-16+/t17?,19-,20+,21-,22-,23?,26?,27?,29?,32?/m1/s1
• InChIKey: OYQXBQJVSULFNS-NQGTWKCFSA-N
• XLogP: 3.43
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea?

The IUPAC name of 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea (CID 59886823) is 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea.

What is the SMILES notation for 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea?

The canonical SMILES for 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea is CONC(=O)NC1(C)/C=C(\C)C(=O)C(C)CC(C)(C)C(OC2O[C@H](C)CC(N(C)C)C2OC)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]1C.

What is the InChIKey of 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea?

The InChIKey is OYQXBQJVSULFNS-NQGTWKCFSA-N. The full InChI is InChI=1S/C32H55N3O9/c1-17-15-31(7,8)27(44-29-26(40-12)23(35(10)11)14-19(3)42-29)20(4)25(37)21(5)28(38)43-22(6)32(9,16-18(2)24(17)36)33-30(39)34-41-13/h16-17,19-23,26-27,29H,14-15H2,1-13H3,(H2,33,34,39)/b18-16+/t17?,19-,20+,21-,22-,23?,26?,27?,29?,32?/m1/s1.

What are the key properties of 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea?

1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea has a molecular weight of 625.80 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4E,11R,13R)-10-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2,3,5,7,9,9,11,13-octamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl]-3-methoxyurea is sourced from PubChem (CID 59886823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).