(3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

C30H51NO9 — CID 161198191

About (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

(3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 161198191) has the molecular formula C30H51NO9 and a molecular weight of 569.74 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

• Compound Name: (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
• PubChem CID: 161198191
• Molecular Formula: C30H51NO9
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.36
• IUPAC Name: (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
• SMILES: CO[C@]1(C)C[C@@H](C)C(=O)/C(C)=C/[C@](C)(O)[C@@H](CO)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(C)CC(N(C)C)C1C
• InChI: InChI=1S/C30H51NO9/c1-16-13-29(7,36)23(15-32)39-27(35)21(6)25(34)20(5)26(30(8,37-11)14-17(2)24(16)33)40-28-19(4)22(31(9)10)12-18(3)38-28/h13,17-23,26,28,32,36H,12,14-15H2,1-11H3/b16-13+/t17-,18?,19?,20+,21-,22?,23-,26-,28+,29+,30-/m1/s1
• InChIKey: RTXOFFYAAAUPGB-KOCOUAPOSA-N
• XLogP: 2.53
• TPSA: 131.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

The IUPAC name of (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 161198191) is (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

What is the SMILES notation for (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

The canonical SMILES for (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is CO[C@]1(C)C[C@@H](C)C(=O)/C(C)=C/[C@](C)(O)[C@@H](CO)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(C)CC(N(C)C)C1C.

What is the InChIKey of (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

The InChIKey is RTXOFFYAAAUPGB-KOCOUAPOSA-N. The full InChI is InChI=1S/C30H51NO9/c1-16-13-29(7,36)23(15-32)39-27(35)21(6)25(34)20(5)26(30(8,37-11)14-17(2)24(16)33)40-28-19(4)22(31(9)10)12-18(3)38-28/h13,17-23,26,28,32,36H,12,14-15H2,1-11H3/b16-13+/t17-,18?,19?,20+,21-,22?,23-,26-,28+,29+,30-/m1/s1.

What are the key properties of (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

(3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 569.74 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 161198191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).