methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C47H69N3O13S — CID 147989976

About methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 147989976) has the molecular formula C47H69N3O13S and a molecular weight of 916.14 g/mol. Its IUPAC name is methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 147989976
• Molecular Formula: C47H69N3O13S
• Molecular Weight: 916.14 g/mol
• Exact Mass: 915.46
• IUPAC Name: methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCCCCC(=O)OC(C)(C)C)CS(C)(=O)=O
• InChI: InChI=1S/C47H69N3O13S/c1-12-23-60-39-21-19-32-28-35(39)34-26-31(18-20-38(34)61-24-22-48-45(56)63-47(6,7)8)27-36(44(55)59-10)49-42(53)30(2)25-37(51)41(32)50(9)43(54)33(29-64(11,57)58)16-14-13-15-17-40(52)62-46(3,4)5/h18-21,26,28,30,33,36,41H,12-17,22-25,27,29H2,1-11H3,(H,48,56)(H,49,53)/t30-,33-,36+,41+/m1/s1
• InChIKey: IUWNQIREVUYNTL-WDVAAWJTSA-N
• XLogP: 6.31
• TPSA: 210.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 147989976) is methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCCCCC(=O)OC(C)(C)C)CS(C)(=O)=O.

What is the InChIKey of methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is IUWNQIREVUYNTL-WDVAAWJTSA-N. The full InChI is InChI=1S/C47H69N3O13S/c1-12-23-60-39-21-19-32-28-35(39)34-26-31(18-20-38(34)61-24-22-48-45(56)63-47(6,7)8)27-36(44(55)59-10)49-42(53)30(2)25-37(51)41(32)50(9)43(54)33(29-64(11,57)58)16-14-13-15-17-40(52)62-46(3,4)5/h18-21,26,28,30,33,36,41H,12-17,22-25,27,29H2,1-11H3,(H,48,56)(H,49,53)/t30-,33-,36+,41+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 916.14 g/mol, XLogP of 6.31, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-11-methyl-14-[methyl-[(2S)-8-[(2-methylpropan-2-yl)oxy]-2-(methylsulfonylmethyl)-8-oxooctanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 147989976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).