(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane)

C52H74O14 — CID 158650617

About (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane)

(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane) (PubChem CID 158650617) has the molecular formula C52H74O14 and a molecular weight of 927.17 g/mol. Its IUPAC name is (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane).

Molecular Properties

• Compound Name: (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane)
• PubChem CID: 158650617
• Molecular Formula: C52H74O14
• Molecular Weight: 927.17 g/mol
• Exact Mass: 926.52
• IUPAC Name: (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane)
• SMILES: COCO[C@@H]1/C=C\C(=O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(C)cc(C)c2C(=O)O[C@H]1C.COCO[C@@H]1/C=C\C(O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(C)cc(C)c2C(=O)O[C@H]1C.[3H]C.[3H]C
• InChI: InChI=1S/C25H34O7.C25H32O7.2CH4/c2*1-15-12-16(2)22-18(13-15)8-7-9-21-23(32-25(4,5)31-21)19(26)10-11-20(29-14-28-6)17(3)30-24(22)27;;/h7-8,10-13,17,19-21,23,26H,9,14H2,1-6H3;7-8,10-13,17,20-21,23H,9,14H2,1-6H3;2*1H4/b2*8-7+,11-10-;;/t17-,19?,20+,21-,23+;17-,20+,21-,23+;;/m00../s1/i;;2*1T
• InChIKey: IBMVHSXLCBYZOX-MNSZYPPOSA-N
• XLogP: 8.86
• TPSA: 163.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.17
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane)?

The IUPAC name of (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane) (CID 158650617) is (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane).

What is the SMILES notation for (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane)?

The canonical SMILES for (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane) is COCO[C@@H]1/C=C\C(=O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(C)cc(C)c2C(=O)O[C@H]1C.COCO[C@@H]1/C=C\C(O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(C)cc(C)c2C(=O)O[C@H]1C.[3H]C.[3H]C.

What is the InChIKey of (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane)?

The InChIKey is IBMVHSXLCBYZOX-MNSZYPPOSA-N. The full InChI is InChI=1S/C25H34O7.C25H32O7.2CH4/c2*1-15-12-16(2)22-18(13-15)8-7-9-21-23(32-25(4,5)31-21)19(26)10-11-20(29-14-28-6)17(3)30-24(22)27;;/h7-8,10-13,17,19-21,23,26H,9,14H2,1-6H3;7-8,10-13,17,20-21,23H,9,14H2,1-6H3;2*1H4/b2*8-7+,11-10-;;/t17-,19?,20+,21-,23+;17-,20+,21-,23+;;/m00../s1/i;;2*1T.

What are the key properties of (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane)?

(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane) has a molecular weight of 927.17 g/mol, XLogP of 8.86, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane) is sourced from PubChem (CID 158650617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).