(4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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

C37H37F2N7O4 — CID 166137099

IUPAC(4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)NC[C@@]34CC[C@@H](CN5C3)N4)c12
InChIInChI=1S/C37H37F2N7O4/c1-2-25-28(38)5-4-21-12-23(47)13-26(30(21)25)32-31(39)33-27(15-40-32)34-43-35(42-33)50-20-37-8-3-10-46(37)17-24(14-37)49-11-7-29(48)41-18-36-9-6-22(44-36)16-45(34)19-36/h1,4-5,12-13,15,22,24,44,47H,3,6-11,14,16-20H2,(H,41,48)/t22-,24+,36-,37+/m0/s1
InChIKeyLMHBAPWFONEIOC-GCJYUDSDSA-N
MW681.74 g/mol
LogP3.64
Rot. Bonds1

About (4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 166137099) has the molecular formula C37H37F2N7O4 and a molecular weight of 681.74 g/mol. Its IUPAC name is (4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 CID166137099
Molecular FormulaC37H37F2N7O4
Molecular Weight681.74 g/mol
Exact Mass681.29
IUPAC Name(4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)NC[C@@]34CC[C@@H](CN5C3)N4)c12
InChIInChI=1S/C37H37F2N7O4/c1-2-25-28(38)5-4-21-12-23(47)13-26(30(21)25)32-31(39)33-27(15-40-32)34-43-35(42-33)50-20-37-8-3-10-46(37)17-24(14-37)49-11-7-29(48)41-18-36-9-6-22(44-36)16-45(34)19-36/h1,4-5,12-13,15,22,24,44,47H,3,6-11,14,16-20H2,(H,41,48)/t22-,24+,36-,37+/m0/s1
InChIKeyLMHBAPWFONEIOC-GCJYUDSDSA-N
XLogP3.64
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.74
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 166137099) is (4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)NC[C@@]34CC[C@@H](CN5C3)N4)c12.
What is the InChIKey of (4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 LMHBAPWFONEIOC-GCJYUDSDSA-N. The full InChI is InChI=1S/C37H37F2N7O4/c1-2-25-28(38)5-4-21-12-23(47)13-26(30(21)25)32-31(39)33-27(15-40-32)34-43-35(42-33)50-20-37-8-3-10-46(37)17-24(14-37)49-11-7-29(48)41-18-36-9-6-22(44-36)16-45(34)19-36/h1,4-5,12-13,15,22,24,44,47H,3,6-11,14,16-20H2,(H,41,48)/t22-,24+,36-,37+/m0/s1.
What are the key properties of (4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 681.74 g/mol, XLogP of 3.64, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 166137099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).