7-O-Methylhorminone

C21H30O4 — CID 183563

IUPAC(4bS,8aS,10R)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC)(C)C)C)O
InChIInChI=1S/C21H30O4/c1-11(2)14-17(22)15-12(25-6)10-13-20(3,4)8-7-9-21(13,5)16(15)19(24)18(14)23/h11-13,22H,7-10H2,1-6H3/t12-,13+,21+/m1/s1
InChIKeyQFXRJZKUFMPVPZ-BHVCSQLQSA-N
MW346.50 g/mol
LogP3.70
Rot. Bonds2

About 7-O-Methylhorminone

7-O-Methylhorminone (PubChem CID 183563) has the molecular formula C21H30O4 and a molecular weight of 346.50 g/mol. Its IUPAC name is (4bS,8aS,10R)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.

Molecular Properties

Compound Name7-O-Methylhorminone
PubChem CID183563
Molecular FormulaC21H30O4
Molecular Weight346.50 g/mol
Exact Mass346.21
IUPAC Name(4bS,8aS,10R)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC)(C)C)C)O
InChIInChI=1S/C21H30O4/c1-11(2)14-17(22)15-12(25-6)10-13-20(3,4)8-7-9-21(13,5)16(15)19(24)18(14)23/h11-13,22H,7-10H2,1-6H3/t12-,13+,21+/m1/s1
InChIKeyQFXRJZKUFMPVPZ-BHVCSQLQSA-N
XLogP3.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity695

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Royleanone
CID 442084
Taxoquinone
CID 99965
7-Acetylhorminone
CID 2751796
6beta,7alpha-Diacetoxyroyleanone
CID 11750829
7alpha-Acetoxy-6beta-hydroxyroyleanone
CID 2751798
Horminone
CID 2751795
7-Ketoroyleanone
CID 2751800
[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] butanoate
CID 72549723
[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate
CID 73346204
1-Hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 275526
7-Hydroxyroyleanone
CID 2751797
6Beta,7Alpha-Dihydroxyroyleanone
CID 13894262

Frequently Asked Questions

What is the IUPAC name of 7-O-Methylhorminone?
The IUPAC name of 7-O-Methylhorminone (CID 183563) is (4bS,8aS,10R)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.
What is the SMILES notation for 7-O-Methylhorminone?
The canonical SMILES for 7-O-Methylhorminone is CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC)(C)C)C)O.
What is the InChIKey of 7-O-Methylhorminone?
The InChIKey is QFXRJZKUFMPVPZ-BHVCSQLQSA-N. The full InChI is InChI=1S/C21H30O4/c1-11(2)14-17(22)15-12(25-6)10-13-20(3,4)8-7-9-21(13,5)16(15)19(24)18(14)23/h11-13,22H,7-10H2,1-6H3/t12-,13+,21+/m1/s1.
What are the key properties of 7-O-Methylhorminone?
7-O-Methylhorminone has a molecular weight of 346.50 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-Methylhorminone is sourced from PubChem (CID 183563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).