(3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione

C33H55NO9 — CID 53239474

About (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione

(3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione (PubChem CID 53239474) has the molecular formula C33H55NO9 and a molecular weight of 609.80 g/mol. Its IUPAC name is (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione.

Molecular Properties

• Compound Name: (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione
• PubChem CID: 53239474
• Molecular Formula: C33H55NO9
• Molecular Weight: 609.80 g/mol
• Exact Mass: 609.39
• IUPAC Name: (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione
• SMILES: C=CCO/C1=C(\C)C(=O)O[C@H](CC)[C@@](C)(O)/C=C(\C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C
• InChI: InChI=1S/C33H55NO9/c1-13-15-40-28-22(6)29(43-31-27(36)24(34(10)11)16-21(5)41-31)33(9,39-12)18-20(4)26(35)19(3)17-32(8,38)25(14-2)42-30(37)23(28)7/h13,17,20-22,24-25,27,29,31,36,38H,1,14-16,18H2,2-12H3/b19-17+,28-23+/t20-,21-,22+,24+,25-,27-,29-,31+,32+,33-/m1/s1
• InChIKey: WXBXARZJOIJXCM-WHPOYRSPSA-N
• XLogP: 3.94
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.80
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione?

The IUPAC name of (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione (CID 53239474) is (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione.

What is the SMILES notation for (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione?

The canonical SMILES for (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione is C=CCO/C1=C(\C)C(=O)O[C@H](CC)[C@@](C)(O)/C=C(\C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C.

What is the InChIKey of (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione?

The InChIKey is WXBXARZJOIJXCM-WHPOYRSPSA-N. The full InChI is InChI=1S/C33H55NO9/c1-13-15-40-28-22(6)29(43-31-27(36)24(34(10)11)16-21(5)41-31)33(9,39-12)18-20(4)26(35)19(3)17-32(8,38)25(14-2)42-30(37)23(28)7/h13,17,20-22,24-25,27,29,31,36,38H,1,14-16,18H2,2-12H3/b19-17+,28-23+/t20-,21-,22+,24+,25-,27-,29-,31+,32+,33-/m1/s1.

What are the key properties of (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione?

(3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione has a molecular weight of 609.80 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione is sourced from PubChem (CID 53239474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).