(1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one

C36H50FNO3 — CID 155528892

IUPAC(1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c([nH]c6c(F)cccc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C36H50FNO3/c1-31(2)14-10-15-36(8,41-31)22-13-16-34(6)27(22)24(39)17-26-33(5)18-21-20-11-9-12-23(37)28(20)38-30(21)32(3,4)29(33)25(40)19-35(26,34)7/h9,11-12,22,24,26-27,29,38-39H,10,13-19H2,1-8H3/t22-,24+,26+,27-,29-,33+,34+,35+,36+/m0/s1
InChIKeyGTYPXSMRLATJPO-BSXWJXRISA-N
MW563.80 g/mol
LogP7.89
Rot. Bonds1

About (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one

(1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one (PubChem CID 155528892) has the molecular formula C36H50FNO3 and a molecular weight of 563.80 g/mol. Its IUPAC name is (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one.

Molecular Properties

Compound Name(1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
PubChem CID155528892
Molecular FormulaC36H50FNO3
Molecular Weight563.80 g/mol
Exact Mass563.38
IUPAC Name(1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c([nH]c6c(F)cccc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C36H50FNO3/c1-31(2)14-10-15-36(8,41-31)22-13-16-34(6)27(22)24(39)17-26-33(5)18-21-20-11-9-12-23(37)28(20)38-30(21)32(3,4)29(33)25(40)19-35(26,34)7/h9,11-12,22,24,26-27,29,38-39H,10,13-19H2,1-8H3/t22-,24+,26+,27-,29-,33+,34+,35+,36+/m0/s1
InChIKeyGTYPXSMRLATJPO-BSXWJXRISA-N
XLogP7.89
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
The IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one (CID 155528892) is (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one.
What is the SMILES notation for (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
The canonical SMILES for (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c([nH]c6c(F)cccc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1.
What is the InChIKey of (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
The InChIKey is GTYPXSMRLATJPO-BSXWJXRISA-N. The full InChI is InChI=1S/C36H50FNO3/c1-31(2)14-10-15-36(8,41-31)22-13-16-34(6)27(22)24(39)17-26-33(5)18-21-20-11-9-12-23(37)28(20)38-30(21)32(3,4)29(33)25(40)19-35(26,34)7/h9,11-12,22,24,26-27,29,38-39H,10,13-19H2,1-8H3/t22-,24+,26+,27-,29-,33+,34+,35+,36+/m0/s1.
What are the key properties of (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
(1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one has a molecular weight of 563.80 g/mol, XLogP of 7.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one is sourced from PubChem (CID 155528892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).