[(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane

C89H134BF3N6O15 — CID 157080427

About [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane

[(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane (PubChem CID 157080427) has the molecular formula C89H134BF3N6O15 and a molecular weight of 1595.88 g/mol. Its IUPAC name is [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane.

Molecular Properties

• Compound Name: [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane
• PubChem CID: 157080427
• Molecular Formula: C89H134BF3N6O15
• Molecular Weight: 1595.88 g/mol
• Exact Mass: 1595.00
• IUPAC Name: [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane
• SMILES: C.C.C.CCOCC.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC6O[C@H](CC)[C@@H](C)[C@H]6C(C)=O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC6O[C@H](CO)[C@@H](O)[C@H]6O)cc5c4CCN(C2)C13.CC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.FB(F)F
• InChI: InChI=1S/C28H38N2O3.C24H32N2O5.C19H24N2O.C11H18O5.C4H10O.3CH4.BF3/c1-5-18-11-17-12-22-26-20(9-10-30(14-17)27(18)22)21-13-19(7-8-23(21)29-26)32-28-25(16(4)31)15(3)24(6-2)33-28;1-2-13-7-12-8-17-20-15(5-6-26(10-12)21(13)17)16-9-14(3-4-18(16)25-20)30-24-23(29)22(28)19(11-27)31-24;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-5-9-6(2)10(14-7(3)12)11(16-9)15-8(4)13;1-3-5-4-2;;;;2-1(3)4/h7-8,13,15,17-18,22,24-25,27-29H,5-6,9-12,14H2,1-4H3;3-4,9,12-13,17,19,21-25,27-29H,2,5-8,10-11H2,1H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;6,9-11H,5H2,1-4H3;3-4H2,1-2H3;3*1H4;/t15-,17+,18+,22+,24-,25+,27?,28?;12-,13-,17-,19+,21?,22+,23+,24?;11-,12-,16-,19?;6-,9-,10-,11?;;;;;/m1001...../s1
• InChIKey: ADMCXJLNSXSPFF-UUKWSULZSA-N
• XLogP: 15.75
• TPSA: 263.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1595.88
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane?

The IUPAC name of [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane (CID 157080427) is [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane.

What is the SMILES notation for [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane?

The canonical SMILES for [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane is C.C.C.CCOCC.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC6O[C@H](CC)[C@@H](C)[C@H]6C(C)=O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC6O[C@H](CO)[C@@H](O)[C@H]6O)cc5c4CCN(C2)C13.CC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.FB(F)F.

What is the InChIKey of [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane?

The InChIKey is ADMCXJLNSXSPFF-UUKWSULZSA-N. The full InChI is InChI=1S/C28H38N2O3.C24H32N2O5.C19H24N2O.C11H18O5.C4H10O.3CH4.BF3/c1-5-18-11-17-12-22-26-20(9-10-30(14-17)27(18)22)21-13-19(7-8-23(21)29-26)32-28-25(16(4)31)15(3)24(6-2)33-28;1-2-13-7-12-8-17-20-15(5-6-26(10-12)21(13)17)16-9-14(3-4-18(16)25-20)30-24-23(29)22(28)19(11-27)31-24;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-5-9-6(2)10(14-7(3)12)11(16-9)15-8(4)13;1-3-5-4-2;;;;2-1(3)4/h7-8,13,15,17-18,22,24-25,27-29H,5-6,9-12,14H2,1-4H3;3-4,9,12-13,17,19,21-25,27-29H,2,5-8,10-11H2,1H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;6,9-11H,5H2,1-4H3;3-4H2,1-2H3;3*1H4;/t15-,17+,18+,22+,24-,25+,27?,28?;12-,13-,17-,19+,21?,22+,23+,24?;11-,12-,16-,19?;6-,9-,10-,11?;;;;;/m1001...../s1.

What are the key properties of [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane?

[(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane has a molecular weight of 1595.88 g/mol, XLogP of 15.75, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;ethoxyethane;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(3R,4S,5R)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol;1-[(3R,4S,5R)-5-ethyl-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4-methyloxolan-3-yl]ethanone;methane;trifluoroborane is sourced from PubChem (CID 157080427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).