(5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C33H58N2O8 — CID 58052250

About (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 58052250) has the molecular formula C33H58N2O8 and a molecular weight of 610.83 g/mol. Its IUPAC name is (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 58052250
• Molecular Formula: C33H58N2O8
• Molecular Weight: 610.83 g/mol
• Exact Mass: 610.42
• IUPAC Name: (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: CC[C@H]1OC(=O)CC[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN
• InChI: InChI=1S/C33H58N2O8/c1-10-28-25(19-34)15-20(2)11-13-27(36)22(4)16-24(18-30(39-8)40-9)32(21(3)12-14-29(37)42-28)43-33-31(38)26(35(6)7)17-23(5)41-33/h11,13,15,21-26,28,30-33,38H,10,12,14,16-19,34H2,1-9H3/b13-11+,20-15+/t21-,22+,23?,24+,25+,26?,28+,31?,32+,33?/m0/s1
• InChIKey: XFPDQNVYMWGAOX-PSHMMQAOSA-N
• XLogP: 3.85
• TPSA: 129.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.83
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The IUPAC name of (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 58052250) is (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

What is the SMILES notation for (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The canonical SMILES for (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)CC[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN.

What is the InChIKey of (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is XFPDQNVYMWGAOX-PSHMMQAOSA-N. The full InChI is InChI=1S/C33H58N2O8/c1-10-28-25(19-34)15-20(2)11-13-27(36)22(4)16-24(18-30(39-8)40-9)32(21(3)12-14-29(37)42-28)43-33-31(38)26(35(6)7)17-23(5)41-33/h11,13,15,21-26,28,30-33,38H,10,12,14,16-19,34H2,1-9H3/b13-11+,20-15+/t21-,22+,23?,24+,25+,26?,28+,31?,32+,33?/m0/s1.

What are the key properties of (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

(5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 610.83 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-7-(2,2-dimethoxyethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 58052250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).