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

C28H33NO3 — CID 45269091

IUPAC(1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-ethynyl-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C
InChIInChI=1S/C28H33NO3/c1-5-28(31)15-14-24-23-12-8-19-16-21(30)11-13-22(19)25(23)26(32-17-27(24,28)2)18-6-9-20(10-7-18)29(3)4/h1,6-7,9-10,16,23-24,26,31H,8,11-15,17H2,2-4H3/t23-,24-,26+,27-,28-/m0/s1
InChIKeyDZIWDYAOHLYJGW-DDEQHYEBSA-N
MW431.58 g/mol
LogP4.60
Rot. Bonds2

About (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-ethynyl-5-hydroxy-6-methyl-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-ethynyl-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 45269091) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-ethynyl-5-hydroxy-6-methyl-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-ethynyl-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
PubChem CID45269091
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name(1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-ethynyl-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C
InChIInChI=1S/C28H33NO3/c1-5-28(31)15-14-24-23-12-8-19-16-21(30)11-13-22(19)25(23)26(32-17-27(24,28)2)18-6-9-20(10-7-18)29(3)4/h1,6-7,9-10,16,23-24,26,31H,8,11-15,17H2,2-4H3/t23-,24-,26+,27-,28-/m0/s1
InChIKeyDZIWDYAOHLYJGW-DDEQHYEBSA-N
XLogP4.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.60
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-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 (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-ethynyl-5-hydroxy-6-methyl-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-ethynyl-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 45269091) is (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-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 (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-ethynyl-5-hydroxy-6-methyl-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-ethynyl-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C.
What is the InChIKey of (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-ethynyl-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is DZIWDYAOHLYJGW-DDEQHYEBSA-N. The full InChI is InChI=1S/C28H33NO3/c1-5-28(31)15-14-24-23-12-8-19-16-21(30)11-13-22(19)25(23)26(32-17-27(24,28)2)18-6-9-20(10-7-18)29(3)4/h1,6-7,9-10,16,23-24,26,31H,8,11-15,17H2,2-4H3/t23-,24-,26+,27-,28-/m0/s1.
What are the key properties of (1S,2S,5R,6R,9R)-9-[4-(dimethylamino)phenyl]-5-ethynyl-5-hydroxy-6-methyl-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-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 431.58 g/mol, XLogP of 4.60, 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-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 45269091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).