[(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate

C37H48O11 — CID 46209651

About [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate

[(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate (PubChem CID 46209651) has the molecular formula C37H48O11 and a molecular weight of 668.78 g/mol. Its IUPAC name is [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate
• PubChem CID: 46209651
• Molecular Formula: C37H48O11
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.32
• IUPAC Name: [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1C2(C)C[C@@]3(OC(=O)[C@@H](C)CC)[C@](C)([C@H]4CC[C@]5(C)C(=C4C(=O)[C@@]13O)CC(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC
• InChI: InChI=1S/C37H48O11/c1-9-19(3)30(41)47-32-34(6)18-36(48-31(42)20(4)10-2)35(7,24(34)16-25(38)44-8)22-11-13-33(5)23(27(22)28(40)37(32,36)43)15-26(39)46-29(33)21-12-14-45-17-21/h12,14,17,19-20,22,24,29,32,43H,9-11,13,15-16,18H2,1-8H3/t19-,20-,22-,24-,29-,32-,33+,34?,35+,36+,37+/m0/s1
• InChIKey: NCGGTAGKBPGAMD-DWHXVDBBSA-N
• XLogP: 5.19
• TPSA: 155.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate (CID 46209651) is [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C2(C)C[C@@]3(OC(=O)[C@@H](C)CC)[C@](C)([C@H]4CC[C@]5(C)C(=C4C(=O)[C@@]13O)CC(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC.

What is the InChIKey of [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate?

The InChIKey is NCGGTAGKBPGAMD-DWHXVDBBSA-N. The full InChI is InChI=1S/C37H48O11/c1-9-19(3)30(41)47-32-34(6)18-36(48-31(42)20(4)10-2)35(7,24(34)16-25(38)44-8)22-11-13-33(5)23(27(22)28(40)37(32,36)43)15-26(39)46-29(33)21-12-14-45-17-21/h12,14,17,19-20,22,24,29,32,43H,9-11,13,15-16,18H2,1-8H3/t19-,20-,22-,24-,29-,32-,33+,34?,35+,36+,37+/m0/s1.

What are the key properties of [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate?

[(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate has a molecular weight of 668.78 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 46209651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).