(5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

C23H34N4O2 — CID 171096796

IUPAC(5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCc1nnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@@H]5[C@H]4CC[C@]23C)n1
InChIInChI=1S/C23H34N4O2/c1-3-22-24-26-27(25-22)13-21(29)20-9-8-19-18-6-4-14-12-15(28)5-7-16(14)17(18)10-11-23(19,20)2/h14,16-20H,3-13H2,1-2H3/t14-,16-,17+,18+,19-,20+,23-/m0/s1
InChIKeyALHHEBCZFXSPKE-LTIXOEAUSA-N
MW398.55 g/mol
LogP3.64
Rot. Bonds4

About (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

(5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 171096796) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID171096796
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCc1nnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@@H]5[C@H]4CC[C@]23C)n1
InChIInChI=1S/C23H34N4O2/c1-3-22-24-26-27(25-22)13-21(29)20-9-8-19-18-6-4-14-12-15(28)5-7-16(14)17(18)10-11-23(19,20)2/h14,16-20H,3-13H2,1-2H3/t14-,16-,17+,18+,19-,20+,23-/m0/s1
InChIKeyALHHEBCZFXSPKE-LTIXOEAUSA-N
XLogP3.64
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

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-[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
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 23665033
(5S,8R,9R,10S,13R,14S,17S)-13,17-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54770094
1-[(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 156632645
2-(5-fluorobenzotriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-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 86298009
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 118548503
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,13S,14S,17S)-3-hydroxy-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 139297628
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-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 86293134
1-[(3R,5R,10S,13S,17S)-3-(fluoromethyl)-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 118442429

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 171096796) is (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is CCc1nnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@@H]5[C@H]4CC[C@]23C)n1.
What is the InChIKey of (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ALHHEBCZFXSPKE-LTIXOEAUSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-3-22-24-26-27(25-22)13-21(29)20-9-8-19-18-6-4-14-12-15(28)5-7-16(14)17(18)10-11-23(19,20)2/h14,16-20H,3-13H2,1-2H3/t14-,16-,17+,18+,19-,20+,23-/m0/s1.
What are the key properties of (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 398.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 171096796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).