[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate

C33H46O7 — CID 89061593

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate (PubChem CID 89061593) has the molecular formula C33H46O7 and a molecular weight of 567.80 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate
• PubChem CID: 89061593
• Molecular Formula: C33H46O7
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.41
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate
• SMILES: [2H]C1=C[C@@]2(C)C(=C([2H])C1=O)C([2H])([2H])C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@](C)(C3CCCCC3)O[C@]12C(=O)C([2H])([2H])OC(=O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C33H46O7/c1-19(2)29(37)38-18-26(36)33-27(39-32(5,40-33)20-9-7-6-8-10-20)16-24-23-12-11-21-15-22(34)13-14-30(21,3)28(23)25(35)17-31(24,33)4/h13-15,19-20,23-25,27-28,35H,6-12,16-18H2,1-5H3/t23-,24-,25-,27+,28+,30-,31-,32+,33+/m0/s1/i1D3,2D3,11D2,13D,15D,18D2,19D
• InChIKey: XNCHIPUZQRIRPL-TYZNTPJGSA-N
• XLogP: 5.09
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate (CID 89061593) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate is [2H]C1=C[C@@]2(C)C(=C([2H])C1=O)C([2H])([2H])C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@](C)(C3CCCCC3)O[C@]12C(=O)C([2H])([2H])OC(=O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate?

The InChIKey is XNCHIPUZQRIRPL-TYZNTPJGSA-N. The full InChI is InChI=1S/C33H46O7/c1-19(2)29(37)38-18-26(36)33-27(39-32(5,40-33)20-9-7-6-8-10-20)16-24-23-12-11-21-15-22(34)13-14-30(21,3)28(23)25(35)17-31(24,33)4/h13-15,19-20,23-25,27-28,35H,6-12,16-18H2,1-5H3/t23-,24-,25-,27+,28+,30-,31-,32+,33+/m0/s1/i1D3,2D3,11D2,13D,15D,18D2,19D.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate?

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate has a molecular weight of 567.80 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-15,17,19,19-tetradeuterio-11-hydroxy-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-1,1-dideuterio-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate is sourced from PubChem (CID 89061593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).