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

C34H56N2O9 — CID 130456281

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 130456281) has the molecular formula C34H56N2O9 and a molecular weight of 636.83 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 130456281
• Molecular Formula: C34H56N2O9
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.40
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: C#CCNCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C(O)C(N(C)C)C1O
• InChI: InChI=1S/C34H56N2O9/c1-9-14-35-15-13-24-17-21(4)26(38)12-11-20(3)16-25(19-37)28(10-2)44-29(40)18-27(39)22(5)33(24)45-34-32(42)30(36(7)8)31(41)23(6)43-34/h1,11-12,16,21-25,27-28,30-35,37,39,41-42H,10,13-15,17-19H2,2-8H3/b12-11+,20-16+/t21-,22+,23-,24+,25-,27-,28-,30?,31?,32?,33-,34+/m1/s1
• InChIKey: WIEFWYPAPMGXHT-IGMWENNQSA-N
• XLogP: 1.43
• TPSA: 158.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 130456281) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

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

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is C#CCNCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C(O)C(N(C)C)C1O.

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

The InChIKey is WIEFWYPAPMGXHT-IGMWENNQSA-N. The full InChI is InChI=1S/C34H56N2O9/c1-9-14-35-15-13-24-17-21(4)26(38)12-11-20(3)16-25(19-37)28(10-2)44-29(40)18-27(39)22(5)33(24)45-34-32(42)30(36(7)8)31(41)23(6)43-34/h1,11-12,16,21-25,27-28,30-35,37,39,41-42H,10,13-15,17-19H2,2-8H3/b12-11+,20-16+/t21-,22+,23-,24+,25-,27-,28-,30?,31?,32?,33-,34+/m1/s1.

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 636.83 g/mol, XLogP of 1.43, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 130456281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).