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

C25H40N4O — CID 145443166

IUPAC2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCc1nnn(CC(=O)C2CCC3C4C(C)CC5CC(C)CCC5(C)C4CCC23C)n1
InChIInChI=1S/C25H40N4O/c1-15-8-10-24(4)18(12-15)13-16(2)23-20-7-6-19(25(20,5)11-9-21(23)24)22(30)14-29-27-17(3)26-28-29/h15-16,18-21,23H,6-14H2,1-5H3
InChIKeyBSDGWVHMLRGCOG-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.09
Rot. Bonds3

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

2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 145443166) has the molecular formula C25H40N4O and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID145443166
Molecular FormulaC25H40N4O
Molecular Weight412.62 g/mol
Exact Mass412.32
IUPAC Name2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCc1nnn(CC(=O)C2CCC3C4C(C)CC5CC(C)CCC5(C)C4CCC23C)n1
InChIInChI=1S/C25H40N4O/c1-15-8-10-24(4)18(12-15)13-16(2)23-20-7-6-19(25(20,5)11-9-21(23)24)22(30)14-29-27-17(3)26-28-29/h15-16,18-21,23H,6-14H2,1-5H3
InChIKeyBSDGWVHMLRGCOG-UHFFFAOYSA-N
XLogP5.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[10-(ethoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 123408909
2-(tetrazol-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065088
2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carboxamide
CID 145065172
1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 138660894
ethane;1-(1-ethyl-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)-3-(5-methyltetrazol-2-yl)propan-2-one
CID 145443272
1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 162115345
2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile
CID 145065287
1-[3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 164601326
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 144797556
2-pyrazolo[3,4-c]pyridin-6-yl-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 134179896
1-[(3R,5S,9R,10S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 163618994
1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile
CID 145443264

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 145443166) is 2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is Cc1nnn(CC(=O)C2CCC3C4C(C)CC5CC(C)CCC5(C)C4CCC23C)n1.
What is the InChIKey of 2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is BSDGWVHMLRGCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O/c1-15-8-10-24(4)18(12-15)13-16(2)23-20-7-6-19(25(20,5)11-9-21(23)24)22(30)14-29-27-17(3)26-28-29/h15-16,18-21,23H,6-14H2,1-5H3.
What are the key properties of 2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 412.62 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 145443166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).