(1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C25H34O6 — CID 44515336

About (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 44515336) has the molecular formula C25H34O6 and a molecular weight of 444.63 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 44515336
• Molecular Formula: C25H34O6
• Molecular Weight: 444.63 g/mol
• Exact Mass: 444.32
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• 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]1OC([2H])(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])O[C@]12C(=O)C([2H])([2H])O
• InChI: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1/i1D3,4D2,5D2,6D2,8D,10D,13D2,21D
• InChIKey: VOVIALXJUBGFJZ-DOLZSHOFSA-N
• XLogP: 2.72
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 44515336) is (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one 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]1OC([2H])(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])O[C@]12C(=O)C([2H])([2H])O.

What is the InChIKey of (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is VOVIALXJUBGFJZ-DOLZSHOFSA-N. The full InChI is InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1/i1D3,4D2,5D2,6D2,8D,10D,13D2,21D.

What are the key properties of (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 444.63 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,11S,12S,13R)-6,15,17,19,19-pentadeuterio-8-(2,2-dideuterio-2-hydroxyacetyl)-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 44515336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).