1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone

C26H34N4O2 — CID 148787799

IUPAC1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
SMILESCC12CC[C@@H]3C4CC[C@](O)(C#CC5CC5)CC4=CCC3[C@@H]1CC[C@@H]2C(=O)Cn1ncnn1
InChIInChI=1S/C26H34N4O2/c1-25-11-9-20-19-10-13-26(32,12-8-17-2-3-17)14-18(19)4-5-21(20)22(25)6-7-23(25)24(31)15-30-28-16-27-29-30/h4,16-17,19-23,32H,2-3,5-7,9-11,13-15H2,1H3/t19?,20-,21?,22+,23-,25?,26-/m1/s1
InChIKeyOLOPYBHVNJBISC-BDJHAGKESA-N
MW434.58 g/mol
LogP3.58
Rot. Bonds3

About 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone

1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone (PubChem CID 148787799) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
PubChem CID148787799
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
SMILESCC12CC[C@@H]3C4CC[C@](O)(C#CC5CC5)CC4=CCC3[C@@H]1CC[C@@H]2C(=O)Cn1ncnn1
InChIInChI=1S/C26H34N4O2/c1-25-11-9-20-19-10-13-26(32,12-8-17-2-3-17)14-18(19)4-5-21(20)22(25)6-7-23(25)24(31)15-30-28-16-27-29-30/h4,16-17,19-23,32H,2-3,5-7,9-11,13-15H2,1H3/t19?,20-,21?,22+,23-,25?,26-/m1/s1
InChIKeyOLOPYBHVNJBISC-BDJHAGKESA-N
XLogP3.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442827
1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 154993699
(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442870
1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 163423553
(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442811
(3R,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 159264831
1-[2-[(3R,8R,9S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139297607
1-[(3R,5R,10S,13S,17S)-3-(2-cyclopropylethynyl)-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-(triazol-2-yl)ethanone
CID 118442453
1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 121290033
1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone
CID 161413990
1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone
CID 118442865
1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone
CID 162591889

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone?
The IUPAC name of 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone (CID 148787799) is 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone?
The canonical SMILES for 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone is CC12CC[C@@H]3C4CC[C@](O)(C#CC5CC5)CC4=CCC3[C@@H]1CC[C@@H]2C(=O)Cn1ncnn1.
What is the InChIKey of 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone?
The InChIKey is OLOPYBHVNJBISC-BDJHAGKESA-N. The full InChI is InChI=1S/C26H34N4O2/c1-25-11-9-20-19-10-13-26(32,12-8-17-2-3-17)14-18(19)4-5-21(20)22(25)6-7-23(25)24(31)15-30-28-16-27-29-30/h4,16-17,19-23,32H,2-3,5-7,9-11,13-15H2,1H3/t19?,20-,21?,22+,23-,25?,26-/m1/s1.
What are the key properties of 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone?
1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone has a molecular weight of 434.58 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone is sourced from PubChem (CID 148787799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).