(4S,7R,14R,20R)-27-(8-ethyl-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

C38H44FN7O4 — CID 166137091

IUPAC(4S,7R,14R,20R)-27-(8-ethyl-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
SMILESCCc1cccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@@]34CC[C@@H](CN5C3)N4)c12
InChIInChI=1S/C38H44FN7O4/c1-3-23-6-4-7-24-14-26(47)15-28(31(23)24)33-32(39)34-29(17-40-33)35-42-36(41-34)50-22-38-10-5-12-46(38)19-27(16-38)49-13-9-30(48)44(2)20-37-11-8-25(43-37)18-45(35)21-37/h4,6-7,14-15,17,25,27,43,47H,3,5,8-13,16,18-22H2,1-2H3/t25-,27+,37-,38+/m0/s1
InChIKeyWGJRXBITLZCDCR-UEPVCPOMSA-N
MW681.81 g/mol
LogP4.43
Rot. Bonds2

About (4S,7R,14R,20R)-27-(8-ethyl-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-ethyl-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 166137091) has the molecular formula C38H44FN7O4 and a molecular weight of 681.81 g/mol. Its IUPAC name is (4S,7R,14R,20R)-27-(8-ethyl-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-ethyl-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 CID166137091
Molecular FormulaC38H44FN7O4
Molecular Weight681.81 g/mol
Exact Mass681.34
IUPAC Name(4S,7R,14R,20R)-27-(8-ethyl-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
SMILESCCc1cccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@@]34CC[C@@H](CN5C3)N4)c12
InChIInChI=1S/C38H44FN7O4/c1-3-23-6-4-7-24-14-26(47)15-28(31(23)24)33-32(39)34-29(17-40-33)35-42-36(41-34)50-22-38-10-5-12-46(38)19-27(16-38)49-13-9-30(48)44(2)20-37-11-8-25(43-37)18-45(35)21-37/h4,6-7,14-15,17,25,27,43,47H,3,5,8-13,16,18-22H2,1-2H3/t25-,27+,37-,38+/m0/s1
InChIKeyWGJRXBITLZCDCR-UEPVCPOMSA-N
XLogP4.43
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.81
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S,7R,14R,20R)-27-(8-ethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,14R,20R)-27-(8-ethyl-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-ethyl-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 166137091) is (4S,7R,14R,20R)-27-(8-ethyl-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-ethyl-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-ethyl-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 CCc1cccc2cc(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-ethyl-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 WGJRXBITLZCDCR-UEPVCPOMSA-N. The full InChI is InChI=1S/C38H44FN7O4/c1-3-23-6-4-7-24-14-26(47)15-28(31(23)24)33-32(39)34-29(17-40-33)35-42-36(41-34)50-22-38-10-5-12-46(38)19-27(16-38)49-13-9-30(48)44(2)20-37-11-8-25(43-37)18-45(35)21-37/h4,6-7,14-15,17,25,27,43,47H,3,5,8-13,16,18-22H2,1-2H3/t25-,27+,37-,38+/m0/s1.
What are the key properties of (4S,7R,14R,20R)-27-(8-ethyl-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-ethyl-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 681.81 g/mol, XLogP of 4.43, 2 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-ethyl-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 166137091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).