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

C36H40FN7O4 — CID 166137198

IUPAC(4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
SMILESCN1C[C@@]23CC[C@@H](CN(C2)c2nc(nc4c(F)c(-c5cc(O)cc6ccccc56)ncc24)OC[C@]24CCCN2C[C@@H](C4)OCCC1=O)N3
InChIInChI=1S/C36H40FN7O4/c1-42-19-35-10-7-23(41-35)17-43(20-35)33-28-16-38-31(27-14-24(45)13-22-5-2-3-6-26(22)27)30(37)32(28)39-34(40-33)48-21-36-9-4-11-44(36)18-25(15-36)47-12-8-29(42)46/h2-3,5-6,13-14,16,23,25,41,45H,4,7-12,15,17-21H2,1H3/t23-,25+,35-,36+/m0/s1
InChIKeyGIBQCEWBNDFEAF-IQLUBDRBSA-N
MW653.76 g/mol
LogP3.86
Rot. Bonds1

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

(4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one (PubChem CID 166137198) has the molecular formula C36H40FN7O4 and a molecular weight of 653.76 g/mol. Its IUPAC name is (4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one.

Molecular Properties

Compound Name(4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
PubChem CID166137198
Molecular FormulaC36H40FN7O4
Molecular Weight653.76 g/mol
Exact Mass653.31
IUPAC Name(4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
SMILESCN1C[C@@]23CC[C@@H](CN(C2)c2nc(nc4c(F)c(-c5cc(O)cc6ccccc56)ncc24)OC[C@]24CCCN2C[C@@H](C4)OCCC1=O)N3
InChIInChI=1S/C36H40FN7O4/c1-42-19-35-10-7-23(41-35)17-43(20-35)33-28-16-38-31(27-14-24(45)13-22-5-2-3-6-26(22)27)30(37)32(28)39-34(40-33)48-21-36-9-4-11-44(36)18-25(15-36)47-12-8-29(42)46/h2-3,5-6,13-14,16,23,25,41,45H,4,7-12,15,17-21H2,1H3/t23-,25+,35-,36+/m0/s1
InChIKeyGIBQCEWBNDFEAF-IQLUBDRBSA-N
XLogP3.86
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.76
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?
The IUPAC name of (4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one (CID 166137198) is (4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one.
What is the SMILES notation for (4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?
The canonical SMILES for (4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one is CN1C[C@@]23CC[C@@H](CN(C2)c2nc(nc4c(F)c(-c5cc(O)cc6ccccc56)ncc24)OC[C@]24CCCN2C[C@@H](C4)OCCC1=O)N3.
What is the InChIKey of (4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?
The InChIKey is GIBQCEWBNDFEAF-IQLUBDRBSA-N. The full InChI is InChI=1S/C36H40FN7O4/c1-42-19-35-10-7-23(41-35)17-43(20-35)33-28-16-38-31(27-14-24(45)13-22-5-2-3-6-26(22)27)30(37)32(28)39-34(40-33)48-21-36-9-4-11-44(36)18-25(15-36)47-12-8-29(42)46/h2-3,5-6,13-14,16,23,25,41,45H,4,7-12,15,17-21H2,1H3/t23-,25+,35-,36+/m0/s1.
What are the key properties of (4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?
(4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one has a molecular weight of 653.76 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,14R,20R)-26-fluoro-27-(3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one is sourced from PubChem (CID 166137198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).