benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate

C30H31FN6O5 — CID 176956479

About benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate

benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate (PubChem CID 176956479) has the molecular formula C30H31FN6O5 and a molecular weight of 574.61 g/mol. Its IUPAC name is benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate.

Molecular Properties

• Compound Name: benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate
• PubChem CID: 176956479
• Molecular Formula: C30H31FN6O5
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.23
• IUPAC Name: benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate
• SMILES: CO[C@H]1CN(C)C(=O)[C@@H]2C[C@@H](CN2C(=O)OCc2ccccc2)Oc2nccc(n2)-c2cc(F)cc3nc(C)n(c23)C1
• InChI: InChI=1S/C30H31FN6O5/c1-18-33-25-12-20(31)11-23-24-9-10-32-29(34-24)42-21-13-26(28(38)35(2)14-22(40-3)16-36(18)27(23)25)37(15-21)30(39)41-17-19-7-5-4-6-8-19/h4-12,21-22,26H,13-17H2,1-3H3/t21-,22-,26-/m0/s1
• InChIKey: JZRTZFOPZVKIFQ-MCEYFSPLSA-N
• XLogP: 3.59
• TPSA: 111.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate?

The IUPAC name of benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate (CID 176956479) is benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate.

What is the SMILES notation for benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate?

The canonical SMILES for benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate is CO[C@H]1CN(C)C(=O)[C@@H]2C[C@@H](CN2C(=O)OCc2ccccc2)Oc2nccc(n2)-c2cc(F)cc3nc(C)n(c23)C1.

What is the InChIKey of benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate?

The InChIKey is JZRTZFOPZVKIFQ-MCEYFSPLSA-N. The full InChI is InChI=1S/C30H31FN6O5/c1-18-33-25-12-20(31)11-23-24-9-10-32-29(34-24)42-21-13-26(28(38)35(2)14-22(40-3)16-36(18)27(23)25)37(15-21)30(39)41-17-19-7-5-4-6-8-19/h4-12,21-22,26H,13-17H2,1-3H3/t21-,22-,26-/m0/s1.

What are the key properties of benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate?

benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate has a molecular weight of 574.61 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-10-carboxylate is sourced from PubChem (CID 176956479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).