methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate

C37H48O16 — CID 46832519

About methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate

methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate (PubChem CID 46832519) has the molecular formula C37H48O16 and a molecular weight of 748.77 g/mol. Its IUPAC name is methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
• PubChem CID: 46832519
• Molecular Formula: C37H48O16
• Molecular Weight: 748.77 g/mol
• Exact Mass: 748.29
• IUPAC Name: methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
• SMILES: CC[C@@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(O)[C@]3(O1)[C@H](O2)[C@@]1(O)[C@@H](OC(C)=O)[C@@]2(C)CC1(O)[C@@]4(C)[C@H]2CC(=O)OC
• InChI: InChI=1S/C37H48O16/c1-10-33-14-23-31(7,25(48-17(2)38)21-11-12-47-15-21)26(49-18(3)39)27(50-19(4)40)37(45)32(8)22(13-24(42)46-9)30(6)16-34(32,43)35(44,28(30)51-20(5)41)29(52-33)36(23,37)53-33/h11-12,15,22-23,25-29,43-45H,10,13-14,16H2,1-9H3/t22-,23+,25-,26-,27+,28-,29+,30-,31+,32+,33-,34?,35-,36+,37-/m0/s1
• InChIKey: PDXDDQDTKSOJLD-ZBXUIYBMSA-N
• XLogP: 1.80
• TPSA: 223.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.77
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate?

The IUPAC name of methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate (CID 46832519) is methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate?

The canonical SMILES for methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate is CC[C@@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(O)[C@]3(O1)[C@H](O2)[C@@]1(O)[C@@H](OC(C)=O)[C@@]2(C)CC1(O)[C@@]4(C)[C@H]2CC(=O)OC.

What is the InChIKey of methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate?

The InChIKey is PDXDDQDTKSOJLD-ZBXUIYBMSA-N. The full InChI is InChI=1S/C37H48O16/c1-10-33-14-23-31(7,25(48-17(2)38)21-11-12-47-15-21)26(49-18(3)39)27(50-19(4)40)37(45)32(8)22(13-24(42)46-9)30(6)16-34(32,43)35(44,28(30)51-20(5)41)29(52-33)36(23,37)53-33/h11-12,15,22-23,25-29,43-45H,10,13-14,16H2,1-9H3/t22-,23+,25-,26-,27+,28-,29+,30-,31+,32+,33-,34?,35-,36+,37-/m0/s1.

What are the key properties of methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate?

methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate has a molecular weight of 748.77 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate is sourced from PubChem (CID 46832519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).