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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate

C42H49F4N7O7 — CID 177326032

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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate

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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate (PubChem CID 177326032) has the molecular formula C42H49F4N7O7 and a molecular weight of 839.89 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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate.

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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate
• PubChem CID: 177326032
• Molecular Formula: C42H49F4N7O7
• Molecular Weight: 839.89 g/mol
• Exact Mass: 839.36
• 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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate
• SMILES: COC[C@H]1COCCN1C(=O)Oc1cc2c3c(c(F)ccc3c1)CCCOC(=O)N[C@]1(C)C[C@@H](F)CN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.[H][H]
• InChI: InChI=1S/C42H47F4N7O7.H2/c1-41-15-25(43)18-51(22-41)37-31-17-47-35(34(46)36(31)48-38(49-37)59-23-42-8-4-9-52(42)19-26(44)16-42)30-14-28(60-40(55)53-10-12-57-21-27(53)20-56-2)13-24-6-7-32(45)29(33(24)30)5-3-11-58-39(54)50-41;/h6-7,13-14,17,25-27H,3-5,8-12,15-16,18-23H2,1-2H3,(H,50,54);1H/t25-,26-,27+,41-,42+;/m1./s1
• InChIKey: IDDIGCSSXMJCFJ-ACQORBBASA-N
• XLogP: 6.15
• TPSA: 140.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.89
LogP ≤ 5	6.15
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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate?

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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate (CID 177326032) 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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate.

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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate?

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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate is COC[C@H]1COCCN1C(=O)Oc1cc2c3c(c(F)ccc3c1)CCCOC(=O)N[C@]1(C)C[C@@H](F)CN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.[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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate?

The InChIKey is IDDIGCSSXMJCFJ-ACQORBBASA-N. The full InChI is InChI=1S/C42H47F4N7O7.H2/c1-41-15-25(43)18-51(22-41)37-31-17-47-35(34(46)36(31)48-38(49-37)59-23-42-8-4-9-52(42)19-26(44)16-42)30-14-28(60-40(55)53-10-12-57-21-27(53)20-56-2)13-24-6-7-32(45)29(33(24)30)5-3-11-58-39(54)50-41;/h6-7,13-14,17,25-27H,3-5,8-12,15-16,18-23H2,1-2H3,(H,50,54);1H/t25-,26-,27+,41-,42+;/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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate?

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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate has a molecular weight of 839.89 g/mol, XLogP of 6.15, 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] (3S)-3-(methoxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 177326032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).