methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate

C27H34O10 — CID 139192380

About methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate

methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate (PubChem CID 139192380) has the molecular formula C27H34O10 and a molecular weight of 518.56 g/mol. Its IUPAC name is methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate
• PubChem CID: 139192380
• Molecular Formula: C27H34O10
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.22
• IUPAC Name: methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate
• SMILES: COC(=O)C[C@H]1C(C)(C)[C@]2(O)O[C@]34C[C@@]1(C)C(=O)[C@H]2[C@]3(O)CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@]41O
• InChI: InChI=1S/C27H34O10/c1-21(2)15(10-16(28)34-5)22(3)13-26-24(31,18(19(22)30)27(21,33)37-26)8-7-23(4)20(14-6-9-35-12-14)36-17(29)11-25(23,26)32/h6,9,12,15,18,20,31-33H,7-8,10-11,13H2,1-5H3/t15-,18-,20-,22+,23-,24+,25+,26+,27+/m0/s1
• InChIKey: QXMOVQZVLMSDNG-JQXRQQTNSA-N
• XLogP: 1.80
• TPSA: 152.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate?

The IUPAC name of methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate (CID 139192380) is methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate?

The canonical SMILES for methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate is COC(=O)C[C@H]1C(C)(C)[C@]2(O)O[C@]34C[C@@]1(C)C(=O)[C@H]2[C@]3(O)CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@]41O.

What is the InChIKey of methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate?

The InChIKey is QXMOVQZVLMSDNG-JQXRQQTNSA-N. The full InChI is InChI=1S/C27H34O10/c1-21(2)15(10-16(28)34-5)22(3)13-26-24(31,18(19(22)30)27(21,33)37-26)8-7-23(4)20(14-6-9-35-12-14)36-17(29)11-25(23,26)32/h6,9,12,15,18,20,31-33H,7-8,10-11,13H2,1-5H3/t15-,18-,20-,22+,23-,24+,25+,26+,27+/m0/s1.

What are the key properties of methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate?

methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate has a molecular weight of 518.56 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate is sourced from PubChem (CID 139192380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).