[(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C40H54N2O14 — CID 53496504

About [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 53496504) has the molecular formula C40H54N2O14 and a molecular weight of 786.87 g/mol. Its IUPAC name is [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 53496504
• Molecular Formula: C40H54N2O14
• Molecular Weight: 786.87 g/mol
• Exact Mass: 786.36
• IUPAC Name: [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• SMILES: CCN1C(=O)[C@]2(C)CC[C@H](OC)[C@@]34C(=O)[C@@H]5[C@H]6C(OC)O[C@@H]5[C@@]5(C[C@H]6OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)OCO[C@]5([C@@H](OCOC)[C@@H]32)[C@@H]14
• InChI: InChI=1S/C40H54N2O14/c1-9-42-33-39-22(49-7)15-16-37(5,34(42)46)27(39)30(51-18-48-6)40(33)38(52-19-53-40)17-21(23-24(28(39)44)29(38)55-32(23)50-8)54-31(45)26(43)25(20-13-11-10-12-14-20)41-35(47)56-36(2,3)4/h10-14,21-27,29-30,32-33,43H,9,15-19H2,1-8H3,(H,41,47)/t21-,22+,23+,24+,25+,26-,27-,29+,30+,32?,33+,37-,38-,39+,40-/m1/s1
• InChIKey: MCUGMQVTPILLLU-FKDXHLCZSA-N
• XLogP: 2.25
• TPSA: 186.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.87
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 53496504) is [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

What is the SMILES notation for [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The canonical SMILES for [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CCN1C(=O)[C@]2(C)CC[C@H](OC)[C@@]34C(=O)[C@@H]5[C@H]6C(OC)O[C@@H]5[C@@]5(C[C@H]6OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)OCO[C@]5([C@@H](OCOC)[C@@H]32)[C@@H]14.

What is the InChIKey of [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is MCUGMQVTPILLLU-FKDXHLCZSA-N. The full InChI is InChI=1S/C40H54N2O14/c1-9-42-33-39-22(49-7)15-16-37(5,34(42)46)27(39)30(51-18-48-6)40(33)38(52-19-53-40)17-21(23-24(28(39)44)29(38)55-32(23)50-8)54-31(45)26(43)25(20-13-11-10-12-14-20)41-35(47)56-36(2,3)4/h10-14,21-27,29-30,32-33,43H,9,15-19H2,1-8H3,(H,41,47)/t21-,22+,23+,24+,25+,26-,27-,29+,30+,32?,33+,37-,38-,39+,40-/m1/s1.

What are the key properties of [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

[(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 786.87 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4S,7R,8R,10R,14S,15S,18R,21S,22S,23S)-16-ethyl-6,21-dimethoxy-23-(methoxymethoxy)-18-methyl-2,17-dioxo-5,11,13-trioxa-16-azaheptacyclo[12.7.2.01,15.03,7.04,10.010,14.018,22]tricosan-8-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 53496504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).