[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate

C40H56N6O13 — CID 67187202

About [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate

[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate (PubChem CID 67187202) has the molecular formula C40H56N6O13 and a molecular weight of 828.92 g/mol. Its IUPAC name is [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate
• PubChem CID: 67187202
• Molecular Formula: C40H56N6O13
• Molecular Weight: 828.92 g/mol
• Exact Mass: 828.39
• IUPAC Name: [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate
• SMILES: CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2ccc(NC(=O)CNC(=O)OC(C)(C)C)c(c2)C[C@H](OC(=O)O)NC1=O
• InChI: InChI=1S/C40H56N6O13/c1-38(2,3)57-34(51)41-16-10-11-27-32(49)46-31(56-37(54)55)20-24-17-22(12-14-26(24)43-30(48)21-42-35(52)58-39(4,5)6)23-13-15-29(47)25(18-23)19-28(33(50)44-27)45-36(53)59-40(7,8)9/h12-15,17-18,27-28,31,47H,10-11,16,19-21H2,1-9H3,(H,41,51)(H,42,52)(H,43,48)(H,44,50)(H,45,53)(H,46,49)(H,54,55)/t27-,28-,31-/m0/s1
• InChIKey: IJICLSFVUKBPII-QYDYLWNGSA-N
• XLogP: 4.44
• TPSA: 269.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.92
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate?

The IUPAC name of [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate (CID 67187202) is [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate.

What is the SMILES notation for [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate?

The canonical SMILES for [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate is CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2ccc(NC(=O)CNC(=O)OC(C)(C)C)c(c2)C[C@H](OC(=O)O)NC1=O.

What is the InChIKey of [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate?

The InChIKey is IJICLSFVUKBPII-QYDYLWNGSA-N. The full InChI is InChI=1S/C40H56N6O13/c1-38(2,3)57-34(51)41-16-10-11-27-32(49)46-31(56-37(54)55)20-24-17-22(12-14-26(24)43-30(48)21-42-35(52)58-39(4,5)6)23-13-15-29(47)25(18-23)19-28(33(50)44-27)45-36(53)59-40(7,8)9/h12-15,17-18,27-28,31,47H,10-11,16,19-21H2,1-9H3,(H,41,51)(H,42,52)(H,43,48)(H,44,50)(H,45,53)(H,46,49)(H,54,55)/t27-,28-,31-/m0/s1.

What are the key properties of [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate?

[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate has a molecular weight of 828.92 g/mol, XLogP of 4.44, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-yl] hydrogen carbonate is sourced from PubChem (CID 67187202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).