[(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate

C37H52O12 — CID 162954249

About [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate

[(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate (PubChem CID 162954249) has the molecular formula C37H52O12 and a molecular weight of 688.81 g/mol. Its IUPAC name is [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate
• PubChem CID: 162954249
• Molecular Formula: C37H52O12
• Molecular Weight: 688.81 g/mol
• Exact Mass: 688.35
• IUPAC Name: [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate
• SMILES: COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)CC(C)C)[C@]2(O)[C@@H](OC(=O)CC(C)C)[C@@]34O[C@]2(O)[C@@]1(C)[C@@H]3CC[C@@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@@H]14
• InChI: InChI=1S/C37H52O12/c1-19(2)14-26(39)47-30-32(5,6)23(16-25(38)44-9)34(8)22-10-12-33(7)24(17-28(41)46-29(33)21-11-13-45-18-21)35(22)31(48-27(40)15-20(3)4)36(30,42)37(34,43)49-35/h11,13,18-20,22-24,29-31,42-43H,10,12,14-17H2,1-9H3/t22-,23-,24-,29+,30-,31-,33+,34-,35+,36-,37+/m0/s1
• InChIKey: BPILBXBRPOIJKL-GQOHKYRWSA-N
• XLogP: 4.64
• TPSA: 168.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.81
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate?

The IUPAC name of [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate (CID 162954249) is [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate.

What is the SMILES notation for [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate?

The canonical SMILES for [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate is COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)CC(C)C)[C@]2(O)[C@@H](OC(=O)CC(C)C)[C@@]34O[C@]2(O)[C@@]1(C)[C@@H]3CC[C@@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@@H]14.

What is the InChIKey of [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate?

The InChIKey is BPILBXBRPOIJKL-GQOHKYRWSA-N. The full InChI is InChI=1S/C37H52O12/c1-19(2)14-26(39)47-30-32(5,6)23(16-25(38)44-9)34(8)22-10-12-33(7)24(17-28(41)46-29(33)21-11-13-45-18-21)35(22)31(48-27(40)15-20(3)4)36(30,42)37(34,43)49-35/h11,13,18-20,22-24,29-31,42-43H,10,12,14-17H2,1-9H3/t22-,23-,24-,29+,30-,31-,33+,34-,35+,36-,37+/m0/s1.

What are the key properties of [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate?

[(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate has a molecular weight of 688.81 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate is sourced from PubChem (CID 162954249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).