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

C29H48N8O4 — CID 164976253

IUPAC1-[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
SMILESCC(C)n1nn[nH]c1=O.CC(C)n1nnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1=O
InChIInChI=1S/C25H40N4O3.C4H8N4O/c1-15(2)29-23(31)28(26-27-29)14-22(30)21-8-7-20-19-6-5-16-13-24(3,32)11-9-17(16)18(19)10-12-25(20,21)4;1-3(2)8-4(9)5-6-7-8/h15-21,32H,5-14H2,1-4H3;3H,1-2H3,(H,5,7,9)/t16-,17+,18-,19-,20+,21-,24-,25+;/m1./s1
InChIKeyDVASNCZAEMIPQY-WJQIROJSSA-N
MW572.76 g/mol
LogP3.16
Rot. Bonds5

About 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

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 (PubChem CID 164976253) has the molecular formula C29H48N8O4 and a molecular weight of 572.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID164976253
Molecular FormulaC29H48N8O4
Molecular Weight572.76 g/mol
Exact Mass572.38
IUPAC Name1-[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
SMILESCC(C)n1nn[nH]c1=O.CC(C)n1nnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1=O
InChIInChI=1S/C25H40N4O3.C4H8N4O/c1-15(2)29-23(31)28(26-27-29)14-22(30)21-8-7-20-19-6-5-16-13-24(3,32)11-9-17(16)18(19)10-12-25(20,21)4;1-3(2)8-4(9)5-6-7-8/h15-21,32H,5-14H2,1-4H3;3H,1-2H3,(H,5,7,9)/t16-,17+,18-,19-,20+,21-,24-,25+;/m1./s1
InChIKeyDVASNCZAEMIPQY-WJQIROJSSA-N
XLogP3.16
TPSA153.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 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-(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-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
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
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,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
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-(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-(4-propylpiperazin-1-yl)ethanone
CID 123985133
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
2-bromo-1-[(3R,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 147631319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1nn[nH]c1=O.CC(C)n1nnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1=O.
What is the InChIKey of 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?
The InChIKey is DVASNCZAEMIPQY-WJQIROJSSA-N. The full InChI is InChI=1S/C25H40N4O3.C4H8N4O/c1-15(2)29-23(31)28(26-27-29)14-22(30)21-8-7-20-19-6-5-16-13-24(3,32)11-9-17(16)18(19)10-12-25(20,21)4;1-3(2)8-4(9)5-6-7-8/h15-21,32H,5-14H2,1-4H3;3H,1-2H3,(H,5,7,9)/t16-,17+,18-,19-,20+,21-,24-,25+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 572.76 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164976253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).