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

C38H39F2N7O4 — CID 166137274

About (4S,7R,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 166137274) has the molecular formula C38H39F2N7O4 and a molecular weight of 695.77 g/mol. Its IUPAC name is (4S,7R,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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: 166137274
• Molecular Formula: C38H39F2N7O4
• Molecular Weight: 695.77 g/mol
• Exact Mass: 695.30
• IUPAC Name: (4S,7R,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@@]34CC[C@@H](CN5C3)N4)c12
• InChI: InChI=1S/C38H39F2N7O4/c1-3-26-29(39)6-5-22-13-24(48)14-27(31(22)26)33-32(40)34-28(16-41-33)35-43-36(42-34)51-21-38-9-4-11-47(38)18-25(15-38)50-12-8-30(49)45(2)19-37-10-7-23(44-37)17-46(35)20-37/h1,5-6,13-14,16,23,25,44,48H,4,7-12,15,17-21H2,2H3/t23-,25+,37-,38+/m0/s1
• InChIKey: ZTVNDVJJPLGLNU-MHDAWKTDSA-N
• XLogP: 3.99
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.77
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 166137274) is (4S,7R,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@@]34CC[C@@H](CN5C3)N4)c12.

What is the InChIKey of (4S,7R,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 ZTVNDVJJPLGLNU-MHDAWKTDSA-N. The full InChI is InChI=1S/C38H39F2N7O4/c1-3-26-29(39)6-5-22-13-24(48)14-27(31(22)26)33-32(40)34-28(16-41-33)35-43-36(42-34)51-21-38-9-4-11-47(38)18-25(15-38)50-12-8-30(49)45(2)19-37-10-7-23(44-37)17-46(35)20-37/h1,5-6,13-14,16,23,25,44,48H,4,7-12,15,17-21H2,2H3/t23-,25+,37-,38+/m0/s1.

What are the key properties of (4S,7R,14R,20R)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 695.77 g/mol, XLogP of 3.99, 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)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 166137274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).