(4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one

C36H39F2N7O4 — CID 166137116

IUPAC(4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one
SMILESCN1CCO[C@H]2CN3CCC[C@]3(COc3nc(c4cnc(-c5cc(O)cc6cccc(F)c56)c(F)c4n3)N3C[C@@H]4CC[C@](CC1=O)(C3)N4)C2
InChIInChI=1S/C36H39F2N7O4/c1-43-10-11-48-24-14-36(7-3-9-45(36)18-24)20-49-34-40-32-26(33(41-34)44-17-22-6-8-35(19-44,42-22)15-28(43)47)16-39-31(30(32)38)25-13-23(46)12-21-4-2-5-27(37)29(21)25/h2,4-5,12-13,16,22,24,42,46H,3,6-11,14-15,17-20H2,1H3/t22-,24+,35-,36+/m0/s1
InChIKeyBUOCBFAFRHZNNJ-FVSTZZRPSA-N
MW671.75 g/mol
LogP4.00
Rot. Bonds1

About (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one

(4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one (PubChem CID 166137116) has the molecular formula C36H39F2N7O4 and a molecular weight of 671.75 g/mol. Its IUPAC name is (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one.

Molecular Properties

Compound Name(4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one
PubChem CID166137116
Molecular FormulaC36H39F2N7O4
Molecular Weight671.75 g/mol
Exact Mass671.30
IUPAC Name(4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one
SMILESCN1CCO[C@H]2CN3CCC[C@]3(COc3nc(c4cnc(-c5cc(O)cc6cccc(F)c56)c(F)c4n3)N3C[C@@H]4CC[C@](CC1=O)(C3)N4)C2
InChIInChI=1S/C36H39F2N7O4/c1-43-10-11-48-24-14-36(7-3-9-45(36)18-24)20-49-34-40-32-26(33(41-34)44-17-22-6-8-35(19-44,42-22)15-28(43)47)16-39-31(30(32)38)25-13-23(46)12-21-4-2-5-27(37)29(21)25/h2,4-5,12-13,16,22,24,42,46H,3,6-11,14-15,17-20H2,1H3/t22-,24+,35-,36+/m0/s1
InChIKeyBUOCBFAFRHZNNJ-FVSTZZRPSA-N
XLogP4.00
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.75
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one?
The IUPAC name of (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one (CID 166137116) is (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one.
What is the SMILES notation for (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one?
The canonical SMILES for (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one is CN1CCO[C@H]2CN3CCC[C@]3(COc3nc(c4cnc(-c5cc(O)cc6cccc(F)c56)c(F)c4n3)N3C[C@@H]4CC[C@](CC1=O)(C3)N4)C2.
What is the InChIKey of (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one?
The InChIKey is BUOCBFAFRHZNNJ-FVSTZZRPSA-N. The full InChI is InChI=1S/C36H39F2N7O4/c1-43-10-11-48-24-14-36(7-3-9-45(36)18-24)20-49-34-40-32-26(33(41-34)44-17-22-6-8-35(19-44,42-22)15-28(43)47)16-39-31(30(32)38)25-13-23(46)12-21-4-2-5-27(37)29(21)25/h2,4-5,12-13,16,22,24,42,46H,3,6-11,14-15,17-20H2,1H3/t22-,24+,35-,36+/m0/s1.
What are the key properties of (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one?
(4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one has a molecular weight of 671.75 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,14R,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-10-methyl-13,22-dioxa-2,10,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-9-one is sourced from PubChem (CID 166137116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).