(1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

C34H37NO3 — CID 45273374

IUPAC(1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-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@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H37NO3/c1-33-22-38-32(24-9-12-26(13-10-24)35(2)3)31-28-16-14-27(36)21-25(28)11-15-29(31)30(33)18-20-34(33,37)19-17-23-7-5-4-6-8-23/h4-10,12-13,21,29-30,32,37H,11,14-16,18,20,22H2,1-3H3/t29-,30-,32+,33-,34-/m0/s1
InChIKeyZUOVTFWGFULART-ONEWSNCBSA-N
MW507.67 g/mol
LogP6.02
Rot. Bonds2

About (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

(1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 45273374) has the molecular formula C34H37NO3 and a molecular weight of 507.67 g/mol. Its IUPAC name is (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name(1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
PubChem CID45273374
Molecular FormulaC34H37NO3
Molecular Weight507.67 g/mol
Exact Mass507.28
IUPAC Name(1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-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@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H37NO3/c1-33-22-38-32(24-9-12-26(13-10-24)35(2)3)31-28-16-14-27(36)21-25(28)11-15-29(31)30(33)18-20-34(33,37)19-17-23-7-5-4-6-8-23/h4-10,12-13,21,29-30,32,37H,11,14-16,18,20,22H2,1-3H3/t29-,30-,32+,33-,34-/m0/s1
InChIKeyZUOVTFWGFULART-ONEWSNCBSA-N
XLogP6.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 45273374) is (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-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@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is ZUOVTFWGFULART-ONEWSNCBSA-N. The full InChI is InChI=1S/C34H37NO3/c1-33-22-38-32(24-9-12-26(13-10-24)35(2)3)31-28-16-14-27(36)21-25(28)11-15-29(31)30(33)18-20-34(33,37)19-17-23-7-5-4-6-8-23/h4-10,12-13,21,29-30,32,37H,11,14-16,18,20,22H2,1-3H3/t29-,30-,32+,33-,34-/m0/s1.
What are the key properties of (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
(1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 507.67 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 45273374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).