(3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

C40H40F2N10O6 — CID 167024902

IUPAC(3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCOC[C@]12CNC(=O)c3cnn4ccc(nc34)N[C@H](CCOC[C@@]34CNC(O)c5cnn6ccc(nc56)N[C@H](C)c5cc(F)cc(c5O3)C4)c3cc(F)cc(c3O1)C2
InChIInChI=1S/C40H40F2N10O6/c1-21-26-11-24(41)9-22-14-40(57-33(22)26,18-44-38(54)28-15-45-51-6-3-31(47-21)49-35(28)51)20-56-8-5-30-27-12-25(42)10-23-13-39(19-55-2,58-34(23)27)17-43-37(53)29-16-46-52-7-4-32(48-30)50-36(29)52/h3-4,6-7,9-12,15-16,21,30,38,44,54H,5,8,13-14,17-20H2,1-2H3,(H,43,53)(H,47,49)(H,48,50)/t21-,30-,38?,39+,40-/m1/s1
InChIKeyPFLHGMWKSVTKQS-AMCCFLANSA-N
MW794.82 g/mol
LogP3.81
Rot. Bonds7

About (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

(3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (PubChem CID 167024902) has the molecular formula C40H40F2N10O6 and a molecular weight of 794.82 g/mol. Its IUPAC name is (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
PubChem CID167024902
Molecular FormulaC40H40F2N10O6
Molecular Weight794.82 g/mol
Exact Mass794.31
IUPAC Name(3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCOC[C@]12CNC(=O)c3cnn4ccc(nc34)N[C@H](CCOC[C@@]34CNC(O)c5cnn6ccc(nc56)N[C@H](C)c5cc(F)cc(c5O3)C4)c3cc(F)cc(c3O1)C2
InChIInChI=1S/C40H40F2N10O6/c1-21-26-11-24(41)9-22-14-40(57-33(22)26,18-44-38(54)28-15-45-51-6-3-31(47-21)49-35(28)51)20-56-8-5-30-27-12-25(42)10-23-13-39(19-55-2,58-34(23)27)17-43-37(53)29-16-46-52-7-4-32(48-30)50-36(29)52/h3-4,6-7,9-12,15-16,21,30,38,44,54H,5,8,13-14,17-20H2,1-2H3,(H,43,53)(H,47,49)(H,48,50)/t21-,30-,38?,39+,40-/m1/s1
InChIKeyPFLHGMWKSVTKQS-AMCCFLANSA-N
XLogP3.81
TPSA182.72 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.82
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The IUPAC name of (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (CID 167024902) is (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The canonical SMILES for (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is COC[C@]12CNC(=O)c3cnn4ccc(nc34)N[C@H](CCOC[C@@]34CNC(O)c5cnn6ccc(nc56)N[C@H](C)c5cc(F)cc(c5O3)C4)c3cc(F)cc(c3O1)C2.
What is the InChIKey of (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The InChIKey is PFLHGMWKSVTKQS-AMCCFLANSA-N. The full InChI is InChI=1S/C40H40F2N10O6/c1-21-26-11-24(41)9-22-14-40(57-33(22)26,18-44-38(54)28-15-45-51-6-3-31(47-21)49-35(28)51)20-56-8-5-30-27-12-25(42)10-23-13-39(19-55-2,58-34(23)27)17-43-37(53)29-16-46-52-7-4-32(48-30)50-36(29)52/h3-4,6-7,9-12,15-16,21,30,38,44,54H,5,8,13-14,17-20H2,1-2H3,(H,43,53)(H,47,49)(H,48,50)/t21-,30-,38?,39+,40-/m1/s1.
What are the key properties of (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
(3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one has a molecular weight of 794.82 g/mol, XLogP of 3.81, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S)-6-fluoro-3-[2-[[(3R,11R)-6-fluoro-14-hydroxy-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-11-yl]methoxy]ethyl]-11-(methoxymethyl)-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 167024902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).