1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one

C34H53N7O4 — CID 165007192

IUPAC1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nnn(C5CCCC5)c4=O)CC[C@@H]32)C1.O=C1CN=NN1C1CCCC1
InChIInChI=1S/C27H42N4O3.C7H11N3O/c1-26(34)13-11-19-17(15-26)7-8-21-20(19)12-14-27(2)22(21)9-10-23(27)24(32)16-30-25(33)31(29-28-30)18-5-3-4-6-18;11-7-5-8-9-10(7)6-3-1-2-4-6/h17-23,34H,3-16H2,1-2H3;6H,1-5H2/t17-,19+,20-,21-,22+,23-,26-,27+;/m1./s1
InChIKeyJDELIIIWHIDCJC-OPRNGFPTSA-N
MW623.84 g/mol
LogP5.28
Rot. Bonds5

About 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one

1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one (PubChem CID 165007192) has the molecular formula C34H53N7O4 and a molecular weight of 623.84 g/mol. Its IUPAC name is 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one.

Molecular Properties

Compound Name1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one
PubChem CID165007192
Molecular FormulaC34H53N7O4
Molecular Weight623.84 g/mol
Exact Mass623.42
IUPAC Name1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nnn(C5CCCC5)c4=O)CC[C@@H]32)C1.O=C1CN=NN1C1CCCC1
InChIInChI=1S/C27H42N4O3.C7H11N3O/c1-26(34)13-11-19-17(15-26)7-8-21-20(19)12-14-27(2)22(21)9-10-23(27)24(32)16-30-25(33)31(29-28-30)18-5-3-4-6-18;11-7-5-8-9-10(7)6-3-1-2-4-6/h17-23,34H,3-16H2,1-2H3;6H,1-5H2/t17-,19+,20-,21-,22+,23-,26-,27+;/m1./s1
InChIKeyJDELIIIWHIDCJC-OPRNGFPTSA-N
XLogP5.28
TPSA135.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one with MolForge

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Related Compounds

1-cyclohexyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclohexyl-4H-triazol-5-one
CID 165039629
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
1-[2-[(3R,5R,8R,9R,10S,13S,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-oxoethyl]-4-(2-methylpyrazol-3-yl)tetrazol-5-one
CID 154649724
1-[2-[(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-oxoethyl]-4-propan-2-yltetrazol-5-one;4-propan-2-yl-1H-tetrazol-5-one
CID 164976253
2-(2,3-dihydrotetrazol-1-yl)-1-[(3R,5S,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 146544618
1-[(3R,5R,10S,13S,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-(triazol-1-yl)ethanone
CID 118442431
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-pyrazolo[5,4-b]pyridin-1-ylethanone
CID 86298424
1-[(3R,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]propan-1-one
CID 162747360
2-(6,7-dimethyl-6,7-dihydrobenzotriazol-1-yl)-1-[(3R,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 175637545
1-[(3R,5S,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-(triazolo[4,5-c]pyridin-3-yl)ethanone
CID 175637660
2-cyclohexyl-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 158528530
2-(4,5-dimethyl-4,5-dihydrobenzotriazol-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 175637869

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one?
The IUPAC name of 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one (CID 165007192) is 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one.
What is the SMILES notation for 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one?
The canonical SMILES for 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nnn(C5CCCC5)c4=O)CC[C@@H]32)C1.O=C1CN=NN1C1CCCC1.
What is the InChIKey of 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one?
The InChIKey is JDELIIIWHIDCJC-OPRNGFPTSA-N. The full InChI is InChI=1S/C27H42N4O3.C7H11N3O/c1-26(34)13-11-19-17(15-26)7-8-21-20(19)12-14-27(2)22(21)9-10-23(27)24(32)16-30-25(33)31(29-28-30)18-5-3-4-6-18;11-7-5-8-9-10(7)6-3-1-2-4-6/h17-23,34H,3-16H2,1-2H3;6H,1-5H2/t17-,19+,20-,21-,22+,23-,26-,27+;/m1./s1.
What are the key properties of 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one?
1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one has a molecular weight of 623.84 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[2-[(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-oxoethyl]tetrazol-5-one;1-cyclopentyl-4H-triazol-5-one is sourced from PubChem (CID 165007192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).