tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C37H39F2N5O6S — CID 170367813

About tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 170367813) has the molecular formula C37H39F2N5O6S and a molecular weight of 719.81 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 170367813
• Molecular Formula: C37H39F2N5O6S
• Molecular Weight: 719.81 g/mol
• Exact Mass: 719.26
• IUPAC Name: tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: CC#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(S(=O)(=O)CC)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CC4)N5C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C37H39F2N5O6S/c1-7-9-23-25(38)12-10-20-16-22(49-19-48-6)17-24(29(20)23)32-31(39)33-30-26(40-32)13-15-27-28-14-11-21(44(28)36(45)50-37(3,4)5)18-43(27)34(30)42-35(41-33)51(46,47)8-2/h10,12,16-17,21,27-28H,8,11,13-15,18-19H2,1-6H3/t21-,27-,28+/m1/s1
• InChIKey: GEFOWBCMFSSTSX-FQNJNTOFSA-N
• XLogP: 6.17
• TPSA: 124.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.81
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 170367813) is tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is CC#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(S(=O)(=O)CC)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CC4)N5C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is GEFOWBCMFSSTSX-FQNJNTOFSA-N. The full InChI is InChI=1S/C37H39F2N5O6S/c1-7-9-23-25(38)12-10-20-16-22(49-19-48-6)17-24(29(20)23)32-31(39)33-30-26(40-32)13-15-27-28-14-11-21(44(28)36(45)50-37(3,4)5)18-43(27)34(30)42-35(41-33)51(46,47)8-2/h10,12,16-17,21,27-28H,8,11,13-15,18-19H2,1-6H3/t21-,27-,28+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 719.81 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R)-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 170367813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).