3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C49H60N2O14 — CID 157096299

About 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 157096299) has the molecular formula C49H60N2O14 and a molecular weight of 901.02 g/mol. Its IUPAC name is 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

• Compound Name: 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• PubChem CID: 157096299
• Molecular Formula: C49H60N2O14
• Molecular Weight: 901.02 g/mol
• Exact Mass: 900.40
• IUPAC Name: 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• SMILES: C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(N3CCOC3=O)cc(O)c2C(=O)O[C@H]1C.Cc1cc(N2CCOC2=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\[C@@H](C)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
• InChI: InChI=1S/C27H35NO6.C22H25NO8/c1-16-10-11-17(2)24-22(33-27(5,6)34-24)9-7-8-20-15-21(28-12-13-31-26(28)30)14-18(3)23(20)25(29)32-19(16)4;1-12-6-7-17(25)20(27)16(24)5-3-4-14-10-15(23-8-9-30-22(23)29)11-18(26)19(14)21(28)31-13(12)2/h7-8,10-11,14-17,19,22,24H,9,12-13H2,1-6H3;3-4,6-7,10-13,16,20,24,26-27H,5,8-9H2,1-2H3/b8-7+,11-10-;4-3+,7-6-/t16-,17-,19+,22+,24-;12-,13+,16+,20+/m11/s1
• InChIKey: AFGBRNWZARGGGA-DTSOEEFKSA-N
• XLogP: 7.06
• TPSA: 207.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.02
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The IUPAC name of 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 157096299) is 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

What is the SMILES notation for 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The canonical SMILES for 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(N3CCOC3=O)cc(O)c2C(=O)O[C@H]1C.Cc1cc(N2CCOC2=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\[C@@H](C)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.

What is the InChIKey of 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The InChIKey is AFGBRNWZARGGGA-DTSOEEFKSA-N. The full InChI is InChI=1S/C27H35NO6.C22H25NO8/c1-16-10-11-17(2)24-22(33-27(5,6)34-24)9-7-8-20-15-21(28-12-13-31-26(28)30)14-18(3)23(20)25(29)32-19(16)4;1-12-6-7-17(25)20(27)16(24)5-3-4-14-10-15(23-8-9-30-22(23)29)11-18(26)19(14)21(28)31-13(12)2/h7-8,10-11,14-17,19,22,24H,9,12-13H2,1-6H3;3-4,6-7,10-13,16,20,24,26-27H,5,8-9H2,1-2H3/b8-7+,11-10-;4-3+,7-6-/t16-,17-,19+,22+,24-;12-,13+,16+,20+/m11/s1.

What are the key properties of 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 901.02 g/mol, XLogP of 7.06, 2 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 157096299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).