1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C22H36O3 — CID 123798007

IUPAC1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCOC1CC2C(CCC3C2CCC2(C)C(C(C)=O)CCC32)CC1(C)O
InChIInChI=1S/C22H36O3/c1-13(23)18-7-8-19-16-6-5-14-12-22(3,24)20(25-4)11-17(14)15(16)9-10-21(18,19)2/h14-20,24H,5-12H2,1-4H3
InChIKeyQRIPZKMIHOJUPG-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.22
Rot. Bonds2

About 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 123798007) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID123798007
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCOC1CC2C(CCC3C2CCC2(C)C(C(C)=O)CCC32)CC1(C)O
InChIInChI=1S/C22H36O3/c1-13(23)18-7-8-19-16-6-5-14-12-22(3,24)20(25-4)11-17(14)15(16)9-10-21(18,19)2/h14-20,24H,5-12H2,1-4H3
InChIKeyQRIPZKMIHOJUPG-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 123798007) is 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is COC1CC2C(CCC3C2CCC2(C)C(C(C)=O)CCC32)CC1(C)O.
What is the InChIKey of 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is QRIPZKMIHOJUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-13(23)18-7-8-19-16-6-5-14-12-22(3,24)20(25-4)11-17(14)15(16)9-10-21(18,19)2/h14-20,24H,5-12H2,1-4H3.
What are the key properties of 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 348.53 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 123798007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).