[(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate

C33H42O10 — CID 163107684

About [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate

[(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate (PubChem CID 163107684) has the molecular formula C33H42O10 and a molecular weight of 598.69 g/mol. Its IUPAC name is [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate
• PubChem CID: 163107684
• Molecular Formula: C33H42O10
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.28
• IUPAC Name: [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate
• SMILES: COC(=O)C(OC(C)=O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
• InChI: InChI=1S/C33H42O10/c1-16(2)29(37)43-28-20-13-19-21(9-11-32(6)22(19)14-23(35)42-27(32)18-10-12-40-15-18)33(7,26(20)36)25(31(28,4)5)24(30(38)39-8)41-17(3)34/h10,12-13,15-16,20-22,24-25,27-28H,9,11,14H2,1-8H3/t20-,21+,22+,24?,25+,27+,28-,32-,33-/m1/s1
• InChIKey: BVLDMFLLYSNROX-SIHCCFCBSA-N
• XLogP: 4.76
• TPSA: 135.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate?

The IUPAC name of [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate (CID 163107684) is [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate.

What is the SMILES notation for [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate?

The canonical SMILES for [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate is COC(=O)C(OC(C)=O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O.

What is the InChIKey of [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate?

The InChIKey is BVLDMFLLYSNROX-SIHCCFCBSA-N. The full InChI is InChI=1S/C33H42O10/c1-16(2)29(37)43-28-20-13-19-21(9-11-32(6)22(19)14-23(35)42-27(32)18-10-12-40-15-18)33(7,26(20)36)25(31(28,4)5)24(30(38)39-8)41-17(3)34/h10,12-13,15-16,20-22,24-25,27-28H,9,11,14H2,1-8H3/t20-,21+,22+,24?,25+,27+,28-,32-,33-/m1/s1.

What are the key properties of [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate?

[(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate has a molecular weight of 598.69 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate is sourced from PubChem (CID 163107684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).