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

C26H38N6O3 — CID 154649724

IUPAC1-[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
SMILESCn1nccc1-n1nnn(CC(=O)[C@H]2CCC3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1=O
InChIInChI=1S/C26H38N6O3/c1-25(35)11-8-17-16(14-25)4-5-19-18(17)9-12-26(2)20(19)6-7-21(26)22(33)15-31-24(34)32(29-28-31)23-10-13-27-30(23)3/h10,13,16-21,35H,4-9,11-12,14-15H2,1-3H3/t16-,17+,18-,19-,20?,21-,25-,26+/m1/s1
InChIKeyTWFFVGHNAUKPJW-WLKSXPNZSA-N
MW482.63 g/mol
LogP2.75
Rot. Bonds4

About 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

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 (PubChem CID 154649724) has the molecular formula C26H38N6O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID154649724
Molecular FormulaC26H38N6O3
Molecular Weight482.63 g/mol
Exact Mass482.30
IUPAC Name1-[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
SMILESCn1nccc1-n1nnn(CC(=O)[C@H]2CCC3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1=O
InChIInChI=1S/C26H38N6O3/c1-25(35)11-8-17-16(14-25)4-5-19-18(17)9-12-26(2)20(19)6-7-21(26)22(33)15-31-24(34)32(29-28-31)23-10-13-27-30(23)3/h10,13,16-21,35H,4-9,11-12,14-15H2,1-3H3/t16-,17+,18-,19-,20?,21-,25-,26+/m1/s1
InChIKeyTWFFVGHNAUKPJW-WLKSXPNZSA-N
XLogP2.75
TPSA107.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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,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
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-[(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-[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
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
2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(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 123393821
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-imidazol-1-ylethanone
CID 71553423
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
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-(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[4,3-c]pyridin-2-ylethanone
CID 123410188
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1-n1nnn(CC(=O)[C@H]2CCC3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1=O.
What is the InChIKey of 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?
The InChIKey is TWFFVGHNAUKPJW-WLKSXPNZSA-N. The full InChI is InChI=1S/C26H38N6O3/c1-25(35)11-8-17-16(14-25)4-5-19-18(17)9-12-26(2)20(19)6-7-21(26)22(33)15-31-24(34)32(29-28-31)23-10-13-27-30(23)3/h10,13,16-21,35H,4-9,11-12,14-15H2,1-3H3/t16-,17+,18-,19-,20?,21-,25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 482.63 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154649724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).