(1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C21H28O7 — CID 137347442

IUPAC(1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCOc1c(O)c2c(c(O)c1C(C)C)C(=O)[C@@H](O)[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C21H28O7/c1-9(2)10-13(22)11-12(15(24)17(10)28-5)20(3)7-6-8-21(4,19(26)27)18(20)16(25)14(11)23/h9,16,18,22,24-25H,6-8H2,1-5H3,(H,26,27)/t16-,18-,20-,21+/m1/s1
InChIKeySEXZQSLLBDHCDI-DWIQEWEKSA-N
MW392.45 g/mol
LogP2.94
Rot. Bonds3

About (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 137347442) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID137347442
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name(1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCOc1c(O)c2c(c(O)c1C(C)C)C(=O)[C@@H](O)[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C21H28O7/c1-9(2)10-13(22)11-12(15(24)17(10)28-5)20(3)7-6-8-21(4,19(26)27)18(20)16(25)14(11)23/h9,16,18,22,24-25H,6-8H2,1-5H3,(H,26,27)/t16-,18-,20-,21+/m1/s1
InChIKeySEXZQSLLBDHCDI-DWIQEWEKSA-N
XLogP2.94
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 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,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 137347442) is (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is COc1c(O)c2c(c(O)c1C(C)C)C(=O)[C@@H](O)[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is SEXZQSLLBDHCDI-DWIQEWEKSA-N. The full InChI is InChI=1S/C21H28O7/c1-9(2)10-13(22)11-12(15(24)17(10)28-5)20(3)7-6-8-21(4,19(26)27)18(20)16(25)14(11)23/h9,16,18,22,24-25H,6-8H2,1-5H3,(H,26,27)/t16-,18-,20-,21+/m1/s1.
What are the key properties of (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 137347442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).