methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate

C33H40O14 — CID 162944969

About methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate

methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate (PubChem CID 162944969) has the molecular formula C33H40O14 and a molecular weight of 660.67 g/mol. Its IUPAC name is methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
• PubChem CID: 162944969
• Molecular Formula: C33H40O14
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.24
• IUPAC Name: methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
• SMILES: C=C1[C@H]2C(=O)[C@@]3(C)[C@@H](O[C@@]14[C@H](OC(C)=O)C(=O)O[C@@H](c1ccco1)[C@]4(C)[C@H]2O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]3CC(=O)OC
• InChI: InChI=1S/C33H40O14/c1-14-21-23(38)31(7)19(13-20(37)41-9)30(5,6)26(44-16(3)35)22(43-15(2)34)27(31)47-33(14)28(45-17(4)36)29(40)46-25(18-11-10-12-42-18)32(33,8)24(21)39/h10-12,19,21-22,24-28,39H,1,13H2,2-9H3/t19-,21-,22-,24-,25-,26-,27-,28+,31-,32-,33+/m0/s1
• InChIKey: FRBGYSDLZSIBGQ-XVDOTLECSA-N
• XLogP: 2.16
• TPSA: 191.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate?

The IUPAC name of methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate (CID 162944969) is methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate?

The canonical SMILES for methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate is C=C1[C@H]2C(=O)[C@@]3(C)[C@@H](O[C@@]14[C@H](OC(C)=O)C(=O)O[C@@H](c1ccco1)[C@]4(C)[C@H]2O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]3CC(=O)OC.

What is the InChIKey of methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate?

The InChIKey is FRBGYSDLZSIBGQ-XVDOTLECSA-N. The full InChI is InChI=1S/C33H40O14/c1-14-21-23(38)31(7)19(13-20(37)41-9)30(5,6)26(44-16(3)35)22(43-15(2)34)27(31)47-33(14)28(45-17(4)36)29(40)46-25(18-11-10-12-42-18)32(33,8)24(21)39/h10-12,19,21-22,24-28,39H,1,13H2,2-9H3/t19-,21-,22-,24-,25-,26-,27-,28+,31-,32-,33+/m0/s1.

What are the key properties of methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate?

methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate has a molecular weight of 660.67 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate is sourced from PubChem (CID 162944969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).