(3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

C27H45NO8 — CID 177405287

About (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

(3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 177405287) has the molecular formula C27H45NO8 and a molecular weight of 511.66 g/mol. Its IUPAC name is (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

• Compound Name: (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
• PubChem CID: 177405287
• Molecular Formula: C27H45NO8
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.31
• IUPAC Name: (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
• SMILES: CCC1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
• InChI: InChI=1S/C27H45NO8/c1-9-21-14(2)10-11-19(29)15(3)12-16(4)22(13-20(30)17(5)26(33)35-21)36-27-25(32)23(28(7)8)24(31)18(6)34-27/h10-11,14-18,21-25,27,31-32H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,21?,22-,23+,24-,25-,27-/m1/s1
• InChIKey: HOKMNQIMMLRHJT-LPMSEYKASA-N
• XLogP: 2.12
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

The IUPAC name of (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 177405287) is (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

What is the SMILES notation for (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

The canonical SMILES for (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is CCC1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C.

What is the InChIKey of (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

The InChIKey is HOKMNQIMMLRHJT-LPMSEYKASA-N. The full InChI is InChI=1S/C27H45NO8/c1-9-21-14(2)10-11-19(29)15(3)12-16(4)22(13-20(30)17(5)26(33)35-21)36-27-25(32)23(28(7)8)24(31)18(6)34-27/h10-11,14-18,21-25,27,31-32H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,21?,22-,23+,24-,25-,27-/m1/s1.

What are the key properties of (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

(3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 511.66 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,9R,11E,13R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,9,13-tetramethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 177405287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).