[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate

C32H44O7 — CID 71314861

About [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate

[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate (PubChem CID 71314861) has the molecular formula C32H44O7 and a molecular weight of 551.76 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
• PubChem CID: 71314861
• Molecular Formula: C32H44O7
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.38
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
• SMILES: [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@]3(C(=O)COC(=O)C(C)C)O2)C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29?,30-,31-,32+/m0/s1/i5D2,6D2,7D2,8D2,9D2,19D
• InChIKey: LUKZNWIVRBCLON-UACKNMOTSA-N
• XLogP: 4.70
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate (CID 71314861) is [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@]3(C(=O)COC(=O)C(C)C)O2)C([2H])([2H])C1([2H])[2H].

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate?

The InChIKey is LUKZNWIVRBCLON-UACKNMOTSA-N. The full InChI is InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29?,30-,31-,32+/m0/s1/i5D2,6D2,7D2,8D2,9D2,19D.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate?

[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate has a molecular weight of 551.76 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 71314861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).