(5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

C34H36FNO3 — CID 58952617

IUPAC(5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESCN(C)c1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C#Cc3cccc(F)c3)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H36FNO3/c1-33-21-39-32(23-7-10-26(11-8-23)36(2)3)31-28-14-12-27(37)20-24(28)9-13-29(31)30(33)16-18-34(33,38)17-15-22-5-4-6-25(35)19-22/h4-8,10-11,19-20,29-30,32,38H,9,12-14,16,18,21H2,1-3H3/t29?,30?,32-,33+,34+/m1/s1
InChIKeyXAVPHQDNBMIYSG-YZPDVROPSA-N
MW525.66 g/mol
LogP6.16
Rot. Bonds2

About (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

(5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 58952617) has the molecular formula C34H36FNO3 and a molecular weight of 525.66 g/mol. Its IUPAC name is (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name(5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
PubChem CID58952617
Molecular FormulaC34H36FNO3
Molecular Weight525.66 g/mol
Exact Mass525.27
IUPAC Name(5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESCN(C)c1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C#Cc3cccc(F)c3)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H36FNO3/c1-33-21-39-32(23-7-10-26(11-8-23)36(2)3)31-28-14-12-27(37)20-24(28)9-13-29(31)30(33)16-18-34(33,38)17-15-22-5-4-6-25(35)19-22/h4-8,10-11,19-20,29-30,32,38H,9,12-14,16,18,21H2,1-3H3/t29?,30?,32-,33+,34+/m1/s1
InChIKeyXAVPHQDNBMIYSG-YZPDVROPSA-N
XLogP6.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 58952617) is (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is CN(C)c1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C#Cc3cccc(F)c3)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is XAVPHQDNBMIYSG-YZPDVROPSA-N. The full InChI is InChI=1S/C34H36FNO3/c1-33-21-39-32(23-7-10-26(11-8-23)36(2)3)31-28-14-12-27(37)20-24(28)9-13-29(31)30(33)16-18-34(33,38)17-15-22-5-4-6-25(35)19-22/h4-8,10-11,19-20,29-30,32,38H,9,12-14,16,18,21H2,1-3H3/t29?,30?,32-,33+,34+/m1/s1.
What are the key properties of (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
(5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 525.66 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-[2-(3-fluorophenyl)ethynyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 58952617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).