1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol

C30H50N2O2 — CID 155733388

IUPAC1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol
SMILESCCOCC1CCC2C3CCC4(C)C(C(O)Cn5cc(C(C)C)cn5)CCC4C3CC[C@]2(C)C1
InChIInChI=1S/C30H50N2O2/c1-6-34-19-21-7-8-25-23-12-14-30(5)26(24(23)11-13-29(25,4)15-21)9-10-27(30)28(33)18-32-17-22(16-31-32)20(2)3/h16-17,20-21,23-28,33H,6-15,18-19H2,1-5H3/t21?,23?,24?,25?,26?,27?,28?,29-,30?/m1/s1
InChIKeyKJDGVCMJOPEBSV-VCGLAHQASA-N
MW470.74 g/mol
LogP6.68
Rot. Bonds7

About 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol

1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol (PubChem CID 155733388) has the molecular formula C30H50N2O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol.

Molecular Properties

Compound Name1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol
PubChem CID155733388
Molecular FormulaC30H50N2O2
Molecular Weight470.74 g/mol
Exact Mass470.39
IUPAC Name1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol
SMILESCCOCC1CCC2C3CCC4(C)C(C(O)Cn5cc(C(C)C)cn5)CCC4C3CC[C@]2(C)C1
InChIInChI=1S/C30H50N2O2/c1-6-34-19-21-7-8-25-23-12-14-30(5)26(24(23)11-13-29(25,4)15-21)9-10-27(30)28(33)18-32-17-22(16-31-32)20(2)3/h16-17,20-21,23-28,33H,6-15,18-19H2,1-5H3/t21?,23?,24?,25?,26?,27?,28?,29-,30?/m1/s1
InChIKeyKJDGVCMJOPEBSV-VCGLAHQASA-N
XLogP6.68
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol?
The IUPAC name of 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol (CID 155733388) is 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol.
What is the SMILES notation for 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol?
The canonical SMILES for 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol is CCOCC1CCC2C3CCC4(C)C(C(O)Cn5cc(C(C)C)cn5)CCC4C3CC[C@]2(C)C1.
What is the InChIKey of 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol?
The InChIKey is KJDGVCMJOPEBSV-VCGLAHQASA-N. The full InChI is InChI=1S/C30H50N2O2/c1-6-34-19-21-7-8-25-23-12-14-30(5)26(24(23)11-13-29(25,4)15-21)9-10-27(30)28(33)18-32-17-22(16-31-32)20(2)3/h16-17,20-21,23-28,33H,6-15,18-19H2,1-5H3/t21?,23?,24?,25?,26?,27?,28?,29-,30?/m1/s1.
What are the key properties of 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol?
1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol has a molecular weight of 470.74 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol is sourced from PubChem (CID 155733388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).