[6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate

C45H65NO16 — CID 6446610

About [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate

[6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate (PubChem CID 6446610) has the molecular formula C45H65NO16 and a molecular weight of 876.01 g/mol. Its IUPAC name is [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate.

Molecular Properties

• Compound Name: [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate
• PubChem CID: 6446610
• Molecular Formula: C45H65NO16
• Molecular Weight: 876.01 g/mol
• Exact Mass: 875.43
• IUPAC Name: [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate
• SMILES: COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2/C=C/C(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)Cc3ccccc3)C(C)O2)C(N(C)C)C1O
• InChI: InChI=1S/C45H65NO16/c1-24-19-30(17-18-47)41(42(54-9)34(58-28(5)48)22-36(51)55-25(2)20-33-32(59-33)16-15-31(24)49)62-44-39(52)38(46(7)8)40(26(3)57-44)61-37-23-45(6,53)43(27(4)56-37)60-35(50)21-29-13-11-10-12-14-29/h10-16,18,24-27,30,32-34,37-44,52-53H,17,19-23H2,1-9H3/b16-15+
• InChIKey: RUYQGZLLKRBRMQ-FOCLMDBBSA-N
• XLogP: 2.63
• TPSA: 215.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.01
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate?

The IUPAC name of [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate (CID 6446610) is [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate.

What is the SMILES notation for [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate?

The canonical SMILES for [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate is COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2/C=C/C(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)Cc3ccccc3)C(C)O2)C(N(C)C)C1O.

What is the InChIKey of [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate?

The InChIKey is RUYQGZLLKRBRMQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C45H65NO16/c1-24-19-30(17-18-47)41(42(54-9)34(58-28(5)48)22-36(51)55-25(2)20-33-32(59-33)16-15-31(24)49)62-44-39(52)38(46(7)8)40(26(3)57-44)61-37-23-45(6,53)43(27(4)56-37)60-35(50)21-29-13-11-10-12-14-29/h10-16,18,24-27,30,32-34,37-44,52-53H,17,19-23H2,1-9H3/b16-15+.

What are the key properties of [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate?

[6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate has a molecular weight of 876.01 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate is sourced from PubChem (CID 6446610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).