(4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione

C23H26O4S — CID 53388014

IUPAC(4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=C3CCCC[C@@H]3[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C23H26O4S/c1-15-8-10-17(11-9-15)28(26)23-18-7-5-4-6-16(18)12-13-22(23,2)20(24)14-19(27-3)21(23)25/h8-12,14,18H,4-7,13H2,1-3H3/t18-,22-,23-,28-/m0/s1
InChIKeyUMRBGSAZMFCRGS-SBZQNBARSA-N
MW398.52 g/mol
LogP4.05
Rot. Bonds3

About (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione

(4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione (PubChem CID 53388014) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione.

Molecular Properties

Compound Name(4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione
PubChem CID53388014
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Name(4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=C3CCCC[C@@H]3[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C23H26O4S/c1-15-8-10-17(11-9-15)28(26)23-18-7-5-4-6-16(18)12-13-22(23,2)20(24)14-19(27-3)21(23)25/h8-12,14,18H,4-7,13H2,1-3H3/t18-,22-,23-,28-/m0/s1
InChIKeyUMRBGSAZMFCRGS-SBZQNBARSA-N
XLogP4.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione?
The IUPAC name of (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione (CID 53388014) is (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione.
What is the SMILES notation for (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione?
The canonical SMILES for (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione is COC1=CC(=O)[C@]2(C)CC=C3CCCC[C@@H]3[C@]2([S@@](=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione?
The InChIKey is UMRBGSAZMFCRGS-SBZQNBARSA-N. The full InChI is InChI=1S/C23H26O4S/c1-15-8-10-17(11-9-15)28(26)23-18-7-5-4-6-16(18)12-13-22(23,2)20(24)14-19(27-3)21(23)25/h8-12,14,18H,4-7,13H2,1-3H3/t18-,22-,23-,28-/m0/s1.
What are the key properties of (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione?
(4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione has a molecular weight of 398.52 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione is sourced from PubChem (CID 53388014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).