methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate

C37H48O14 — CID 100956170

About methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate

methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate (PubChem CID 100956170) has the molecular formula C37H48O14 and a molecular weight of 716.78 g/mol. Its IUPAC name is methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate
• PubChem CID: 100956170
• Molecular Formula: C37H48O14
• Molecular Weight: 716.78 g/mol
• Exact Mass: 716.30
• IUPAC Name: methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate
• SMILES: COC(=O)[C@]1(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]3(C)[C@H](OC(C)=O)C[C@@H]12
• InChI: InChI=1S/C37H48O14/c1-17(38)46-25-15-26(47-18(2)39)34(7,32(43)44-10)24-14-27(48-19(3)40)36(9)30(33(24,25)6)29(49-20(4)41)31(50-21(5)42)35(8)23(22-11-12-45-16-22)13-28-37(35,36)51-28/h11-12,16,23-31H,13-15H2,1-10H3/t23-,24+,25-,26+,27+,28+,29+,30+,31-,33+,34-,35+,36+,37+/m0/s1
• InChIKey: LFGZHNOEFDPSQA-PGVUJXKCSA-N
• XLogP: 3.81
• TPSA: 183.47 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate?

The IUPAC name of methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate (CID 100956170) is methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate.

What is the SMILES notation for methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate?

The canonical SMILES for methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate is COC(=O)[C@]1(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]3(C)[C@H](OC(C)=O)C[C@@H]12.

What is the InChIKey of methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate?

The InChIKey is LFGZHNOEFDPSQA-PGVUJXKCSA-N. The full InChI is InChI=1S/C37H48O14/c1-17(38)46-25-15-26(47-18(2)39)34(7,32(43)44-10)24-14-27(48-19(3)40)36(9)30(33(24,25)6)29(49-20(4)41)31(50-21(5)42)35(8)23(22-11-12-45-16-22)13-28-37(35,36)51-28/h11-12,16,23-31H,13-15H2,1-10H3/t23-,24+,25-,26+,27+,28+,29+,30+,31-,33+,34-,35+,36+,37+/m0/s1.

What are the key properties of methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate?

methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate has a molecular weight of 716.78 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate is sourced from PubChem (CID 100956170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).