tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde

C90H140F3N3O12 — CID 161348029

About tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde

tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde (PubChem CID 161348029) has the molecular formula C90H140F3N3O12 and a molecular weight of 1513.11 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161348029
• Molecular Formula: C90H140F3N3O12
• Molecular Weight: 1513.11 g/mol
• Exact Mass: 1512.04
• IUPAC Name: tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(=O)OCC(=O)C1=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)OC(C)(C)C)CC[C@@]45C[C@@]35CC[C@]12C.CN(C(=O)OC(C)(C)C)[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(=O)CO)=CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(=O)CO)=CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.O=CC(F)(F)F
• InChI: InChI=1S/C32H49NO5.C30H47NO4.C25H39NO2.C2HF3O.CH4/c1-20(34)37-18-22(35)21-12-14-30(8)24-11-10-23-28(5,6)25(33(9)26(36)38-27(2,3)4)13-15-31(23)19-32(24,31)17-16-29(21,30)7;1-25(2,3)35-24(34)31(8)23-12-14-29-18-30(29)16-15-27(6)19(20(33)17-32)11-13-28(27,7)22(30)10-9-21(29)26(23,4)5;1-21(2)18-6-7-19-23(4)10-8-16(17(28)14-27)22(23,3)12-13-25(19)15-24(18,25)11-9-20(21)26-5;3-2(4,5)1-6;/h12,23-25H,10-11,13-19H2,1-9H3;11,21-23,32H,9-10,12-18H2,1-8H3;8,18-20,26-27H,6-7,9-15H2,1-5H3;1H;1H4/t23-,24-,25-,29+,30-,31+,32-;21-,22-,23-,27+,28-,29+,30-;18-,19-,20-,22+,23-,24+,25-;;/m000../s1
• InChIKey: VNOJYUQYXWKVHT-IXBCBSKASA-N
• XLogP: 18.73
• TPSA: 206.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.11
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde (CID 161348029) is tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde is C.CC(=O)OCC(=O)C1=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)OC(C)(C)C)CC[C@@]45C[C@@]35CC[C@]12C.CN(C(=O)OC(C)(C)C)[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(=O)CO)=CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(=O)CO)=CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.O=CC(F)(F)F.

What is the InChIKey of tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde?

The InChIKey is VNOJYUQYXWKVHT-IXBCBSKASA-N. The full InChI is InChI=1S/C32H49NO5.C30H47NO4.C25H39NO2.C2HF3O.CH4/c1-20(34)37-18-22(35)21-12-14-30(8)24-11-10-23-28(5,6)25(33(9)26(36)38-27(2,3)4)13-15-31(23)19-32(24,31)17-16-29(21,30)7;1-25(2,3)35-24(34)31(8)23-12-14-29-18-30(29)16-15-27(6)19(20(33)17-32)11-13-28(27,7)22(30)10-9-21(29)26(23,4)5;1-21(2)18-6-7-19-23(4)10-8-16(17(28)14-27)22(23,3)12-13-25(19)15-24(18,25)11-9-20(21)26-5;3-2(4,5)1-6;/h12,23-25H,10-11,13-19H2,1-9H3;11,21-23,32H,9-10,12-18H2,1-8H3;8,18-20,26-27H,6-7,9-15H2,1-5H3;1H;1H4/t23-,24-,25-,29+,30-,31+,32-;21-,22-,23-,27+,28-,29+,30-;18-,19-,20-,22+,23-,24+,25-;;/m000../s1.

What are the key properties of tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde?

tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1513.11 g/mol, XLogP of 18.73, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161348029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).