molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate

C39H45F4N7O7S — CID 177327011

About molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate

molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate (PubChem CID 177327011) has the molecular formula C39H45F4N7O7S and a molecular weight of 831.89 g/mol. Its IUPAC name is molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate.

Molecular Properties

• Compound Name: molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate
• PubChem CID: 177327011
• Molecular Formula: C39H45F4N7O7S
• Molecular Weight: 831.89 g/mol
• Exact Mass: 831.30
• IUPAC Name: molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate
• SMILES: C[C@@]12C[C@@H](F)CN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OS(=O)(=O)N3CCOCC3)cc3ccc(F)c(c13)CCCOC(=O)N2.[H][H]
• InChI: InChI=1S/C39H43F4N7O7S.H2/c1-38-16-24(40)19-48(21-38)35-29-18-44-33(32(43)34(29)45-36(46-35)56-22-39-7-3-8-49(39)20-25(41)17-39)28-15-26(57-58(52,53)50-9-12-54-13-10-50)14-23-5-6-30(42)27(31(23)28)4-2-11-55-37(51)47-38;/h5-6,14-15,18,24-25H,2-4,7-13,16-17,19-22H2,1H3,(H,47,51);1H/t24-,25-,38-,39+;/m1./s1
• InChIKey: JJIGBFUMKYMVQN-XHXKQBTESA-N
• XLogP: 5.26
• TPSA: 148.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.89
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate?

The IUPAC name of molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate (CID 177327011) is molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate.

What is the SMILES notation for molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate?

The canonical SMILES for molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate is C[C@@]12C[C@@H](F)CN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OS(=O)(=O)N3CCOCC3)cc3ccc(F)c(c13)CCCOC(=O)N2.[H][H].

What is the InChIKey of molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate?

The InChIKey is JJIGBFUMKYMVQN-XHXKQBTESA-N. The full InChI is InChI=1S/C39H43F4N7O7S.H2/c1-38-16-24(40)19-48(21-38)35-29-18-44-33(32(43)34(29)45-36(46-35)56-22-39-7-3-8-49(39)20-25(41)17-39)28-15-26(57-58(52,53)50-9-12-54-13-10-50)14-23-5-6-30(42)27(31(23)28)4-2-11-55-37(51)47-38;/h5-6,14-15,18,24-25H,2-4,7-13,16-17,19-22H2,1H3,(H,47,51);1H/t24-,25-,38-,39+;/m1./s1.

What are the key properties of molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate?

molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate has a molecular weight of 831.89 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] morpholine-4-sulfonate is sourced from PubChem (CID 177327011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).