[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate

C23H32O4 — CID 138978791

IUPAC[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCOc1c(C(C)C)ccc2c1C(=O)C[C@H]1[C@@](C)(COC(C)=O)CCC[C@]21C
InChIInChI=1S/C23H32O4/c1-14(2)16-8-9-17-20(21(16)26-6)18(25)12-19-22(4,13-27-15(3)24)10-7-11-23(17,19)5/h8-9,14,19H,7,10-13H2,1-6H3/t19-,22+,23+/m0/s1
InChIKeyVKYSXMHFMKHCBP-WWPVKYPJSA-N
MW372.51 g/mol
LogP5.03
Rot. Bonds4

About [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate

[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 138978791) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID138978791
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCOc1c(C(C)C)ccc2c1C(=O)C[C@H]1[C@@](C)(COC(C)=O)CCC[C@]21C
InChIInChI=1S/C23H32O4/c1-14(2)16-8-9-17-20(21(16)26-6)18(25)12-19-22(4,13-27-15(3)24)10-7-11-23(17,19)5/h8-9,14,19H,7,10-13H2,1-6H3/t19-,22+,23+/m0/s1
InChIKeyVKYSXMHFMKHCBP-WWPVKYPJSA-N
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate 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,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate (CID 138978791) is [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate is COc1c(C(C)C)ccc2c1C(=O)C[C@H]1[C@@](C)(COC(C)=O)CCC[C@]21C.
What is the InChIKey of [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is VKYSXMHFMKHCBP-WWPVKYPJSA-N. The full InChI is InChI=1S/C23H32O4/c1-14(2)16-8-9-17-20(21(16)26-6)18(25)12-19-22(4,13-27-15(3)24)10-7-11-23(17,19)5/h8-9,14,19H,7,10-13H2,1-6H3/t19-,22+,23+/m0/s1.
What are the key properties of [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 372.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 138978791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).