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

C26H46N4O — CID 145443272

IUPACethane;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
SMILESCC.CCC1C2CCC3CC(C)CCC3(C)C2CCC1(C)CC(=O)Cn1nnc(C)n1
InChIInChI=1S/C24H40N4O.C2H6/c1-6-21-20-8-7-18-13-16(2)9-12-24(18,5)22(20)10-11-23(21,4)14-19(29)15-28-26-17(3)25-27-28;1-2/h16,18,20-22H,6-15H2,1-5H3;1-2H3
InChIKeyCYQBRVSMBXMJSW-UHFFFAOYSA-N
MW430.68 g/mol
LogP6.26
Rot. Bonds5

About 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

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 (PubChem CID 145443272) has the molecular formula C26H46N4O and a molecular weight of 430.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145443272
Molecular FormulaC26H46N4O
Molecular Weight430.68 g/mol
Exact Mass430.37
IUPAC Nameethane;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
SMILESCC.CCC1C2CCC3CC(C)CCC3(C)C2CCC1(C)CC(=O)Cn1nnc(C)n1
InChIInChI=1S/C24H40N4O.C2H6/c1-6-21-20-8-7-18-13-16(2)9-12-24(18,5)22(20)10-11-23(21,4)14-19(29)15-28-26-17(3)25-27-28;1-2/h16,18,20-22H,6-15H2,1-5H3;1-2H3
InChIKeyCYQBRVSMBXMJSW-UHFFFAOYSA-N
XLogP6.26
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-(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
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
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-[(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
1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone
CID 145443345
ethane;1-[(13S,17S)-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 145168950
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-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 145065347
2-bromo-1-[(13S,17S)-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 134180010
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-[2-oxo-2-[(17S)-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]pyrazole-4-carbonitrile
CID 134179554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCC1C2CCC3CC(C)CCC3(C)C2CCC1(C)CC(=O)Cn1nnc(C)n1.
What is the InChIKey of 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?
The InChIKey is CYQBRVSMBXMJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O.C2H6/c1-6-21-20-8-7-18-13-16(2)9-12-24(18,5)22(20)10-11-23(21,4)14-19(29)15-28-26-17(3)25-27-28;1-2/h16,18,20-22H,6-15H2,1-5H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 430.68 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145443272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).