[(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate

C31H40O10 — CID 101420811

About [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate

[(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate (PubChem CID 101420811) has the molecular formula C31H40O10 and a molecular weight of 572.65 g/mol. Its IUPAC name is [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
• PubChem CID: 101420811
• Molecular Formula: C31H40O10
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.26
• IUPAC Name: [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
• SMILES: COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@H]2C(=O)[C@@]1(C)C1CC[C@]3(C)[C@H](CC(=O)O[C@H]3c3ccoc3)C13OC23
• InChI: InChI=1S/C31H40O10/c1-14(2)26(35)40-24-19-22(34)30(6,21(28(24,3)4)20(33)27(36)37-7)16-8-10-29(5)17(31(16)25(19)41-31)12-18(32)39-23(29)15-9-11-38-13-15/h9,11,13-14,16-17,19-21,23-25,33H,8,10,12H2,1-7H3/t16?,17-,19-,20+,21-,23-,24+,25?,29+,30-,31?/m0/s1
• InChIKey: IEBBUKNPRPJRED-GUACERJCSA-N
• XLogP: 3.40
• TPSA: 141.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate?

The IUPAC name of [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate (CID 101420811) is [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate.

What is the SMILES notation for [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate?

The canonical SMILES for [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate is COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@H]2C(=O)[C@@]1(C)C1CC[C@]3(C)[C@H](CC(=O)O[C@H]3c3ccoc3)C13OC23.

What is the InChIKey of [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate?

The InChIKey is IEBBUKNPRPJRED-GUACERJCSA-N. The full InChI is InChI=1S/C31H40O10/c1-14(2)26(35)40-24-19-22(34)30(6,21(28(24,3)4)20(33)27(36)37-7)16-8-10-29(5)17(31(16)25(19)41-31)12-18(32)39-23(29)15-9-11-38-13-15/h9,11,13-14,16-17,19-21,23-25,33H,8,10,12H2,1-7H3/t16?,17-,19-,20+,21-,23-,24+,25?,29+,30-,31?/m0/s1.

What are the key properties of [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate?

[(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate has a molecular weight of 572.65 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate is sourced from PubChem (CID 101420811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).