(1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide

C46H58N8O6S — CID 175664230

About (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 175664230) has the molecular formula C46H58N8O6S and a molecular weight of 851.09 g/mol. Its IUPAC name is (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 175664230
• Molecular Formula: C46H58N8O6S
• Molecular Weight: 851.09 g/mol
• Exact Mass: 850.42
• IUPAC Name: (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)C1[C@H]3COC[C@@H]13)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C46H58N8O6S/c1-26(58-5)40-31(18-29(21-47-40)52-14-12-51(4)13-15-52)42-32-20-46(2,3)25-60-45(57)35-9-7-11-54(50-35)44(56)36(49-43(55)39-33-22-59-23-34(33)39)19-38-48-37(24-61-38)28-16-27-8-6-10-53(42)41(27)30(32)17-28/h16-18,21,24,26,33-36,39,50H,6-15,19-20,22-23,25H2,1-5H3,(H,49,55)/t26-,33-,34+,35-,36-,39?/m0/s1
• InChIKey: ZTBHJECJXCTXBN-MKEZCLBCSA-N
• XLogP: 4.77
• TPSA: 143.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.09
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide (CID 175664230) is (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)C1[C@H]3COC[C@@H]13)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is ZTBHJECJXCTXBN-MKEZCLBCSA-N. The full InChI is InChI=1S/C46H58N8O6S/c1-26(58-5)40-31(18-29(21-47-40)52-14-12-51(4)13-15-52)42-32-20-46(2,3)25-60-45(57)35-9-7-11-54(50-35)44(56)36(49-43(55)39-33-22-59-23-34(33)39)19-38-48-37(24-61-38)28-16-27-8-6-10-53(42)41(27)30(32)17-28/h16-18,21,24,26,33-36,39,50H,6-15,19-20,22-23,25H2,1-5H3,(H,49,55)/t26-,33-,34+,35-,36-,39?/m0/s1.

What are the key properties of (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?

(1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 851.09 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 175664230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).