[(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate

C32H40O11 — CID 102056053

About [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate

[(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate (PubChem CID 102056053) has the molecular formula C32H40O11 and a molecular weight of 600.66 g/mol. Its IUPAC name is [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
• PubChem CID: 102056053
• Molecular Formula: C32H40O11
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.26
• IUPAC Name: [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1[C@H]2C(=O)[C@](C)([C@H]3CC[C@]4(C)C(CC(=O)O[C@H]4c4ccoc4)[C@]34O[C@H]24)[C@@H]([C@@H](OC(C)=O)C(=O)OC)C1(C)C
• InChI: InChI=1S/C32H40O11/c1-8-19(34)41-26-21-24(36)31(6,23(29(26,3)4)22(28(37)38-7)40-15(2)33)17-9-11-30(5)18(32(17)27(21)43-32)13-20(35)42-25(30)16-10-12-39-14-16/h10,12,14,17-18,21-23,25-27H,8-9,11,13H2,1-7H3/t17-,18?,21-,22-,23+,25+,26-,27-,30-,31-,32-/m1/s1
• InChIKey: RZHCWHKYSBLXTK-ARRUSZBJSA-N
• XLogP: 3.73
• TPSA: 147.94 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate?

The IUPAC name of [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate (CID 102056053) is [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate.

What is the SMILES notation for [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate?

The canonical SMILES for [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate is CCC(=O)O[C@@H]1[C@H]2C(=O)[C@](C)([C@H]3CC[C@]4(C)C(CC(=O)O[C@H]4c4ccoc4)[C@]34O[C@H]24)[C@@H]([C@@H](OC(C)=O)C(=O)OC)C1(C)C.

What is the InChIKey of [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate?

The InChIKey is RZHCWHKYSBLXTK-ARRUSZBJSA-N. The full InChI is InChI=1S/C32H40O11/c1-8-19(34)41-26-21-24(36)31(6,23(29(26,3)4)22(28(37)38-7)40-15(2)33)17-9-11-30(5)18(32(17)27(21)43-32)13-20(35)42-25(30)16-10-12-39-14-16/h10,12,14,17-18,21-23,25-27H,8-9,11,13H2,1-7H3/t17-,18?,21-,22-,23+,25+,26-,27-,30-,31-,32-/m1/s1.

What are the key properties of [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate?

[(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate has a molecular weight of 600.66 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate is sourced from PubChem (CID 102056053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).