[(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate

C32H40O10 — CID 101409811

About [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate

[(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate (PubChem CID 101409811) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate
• PubChem CID: 101409811
• Molecular Formula: C32H40O10
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.26
• IUPAC Name: [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1C2C(=O)[C@](C)(C(C(O)C(=O)OC)C1(C)C)C1CC[C@]3(C)C(CC(=O)O[C@H]3c3ccoc3)[C@]13O[C@H]23
• InChI: InChI=1S/C32H40O10/c1-8-15(2)27(36)41-25-20-23(35)31(6,22(29(25,3)4)21(34)28(37)38-7)17-9-11-30(5)18(32(17)26(20)42-32)13-19(33)40-24(30)16-10-12-39-14-16/h8,10,12,14,17-18,20-22,24-26,34H,9,11,13H2,1-7H3/b15-8+/t17?,18?,20?,21?,22?,24-,25+,26+,30+,31-,32+/m0/s1
• InChIKey: ZLLFWDPLUDQDKS-XCBHELBHSA-N
• XLogP: 3.71
• TPSA: 141.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	3.71
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate?

The IUPAC name of [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate (CID 101409811) is [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C2C(=O)[C@](C)(C(C(O)C(=O)OC)C1(C)C)C1CC[C@]3(C)C(CC(=O)O[C@H]3c3ccoc3)[C@]13O[C@H]23.

What is the InChIKey of [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate?

The InChIKey is ZLLFWDPLUDQDKS-XCBHELBHSA-N. The full InChI is InChI=1S/C32H40O10/c1-8-15(2)27(36)41-25-20-23(35)31(6,22(29(25,3)4)21(34)28(37)38-7)17-9-11-30(5)18(32(17)26(20)42-32)13-19(33)40-24(30)16-10-12-39-14-16/h8,10,12,14,17-18,20-22,24-26,34H,9,11,13H2,1-7H3/b15-8+/t17?,18?,20?,21?,22?,24-,25+,26+,30+,31-,32+/m0/s1.

What are the key properties of [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate?

[(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate has a molecular weight of 584.66 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(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] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 101409811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).