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

C36H57N7O4 — CID 165039629

About 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

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 (PubChem CID 165039629) has the molecular formula C36H57N7O4 and a molecular weight of 651.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165039629
• Molecular Formula: C36H57N7O4
• Molecular Weight: 651.90 g/mol
• Exact Mass: 651.45
• IUPAC Name: 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
• SMILES: 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(C5CCCCC5)c4=O)CC[C@@H]32)C1.O=C1CN=NN1C1CCCCC1
• InChI: InChI=1S/C28H44N4O3.C8H13N3O/c1-27(35)14-12-20-18(16-27)8-9-22-21(20)13-15-28(2)23(22)10-11-24(28)25(33)17-31-26(34)32(30-29-31)19-6-4-3-5-7-19;12-8-6-9-10-11(8)7-4-2-1-3-5-7/h18-24,35H,3-17H2,1-2H3;7H,1-6H2/t18-,20+,21-,22-,23+,24-,27-,28+;/m1./s1
• InChIKey: NXMNOJPKLLEMEK-DMKAPGJRSA-N
• XLogP: 6.06
• TPSA: 135.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.90
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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(C5CCCCC5)c4=O)CC[C@@H]32)C1.O=C1CN=NN1C1CCCCC1.

What is the InChIKey of 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?

The InChIKey is NXMNOJPKLLEMEK-DMKAPGJRSA-N. The full InChI is InChI=1S/C28H44N4O3.C8H13N3O/c1-27(35)14-12-20-18(16-27)8-9-22-21(20)13-15-28(2)23(22)10-11-24(28)25(33)17-31-26(34)32(30-29-31)19-6-4-3-5-7-19;12-8-6-9-10-11(8)7-4-2-1-3-5-7/h18-24,35H,3-17H2,1-2H3;7H,1-6H2/t18-,20+,21-,22-,23+,24-,27-,28+;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 651.90 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165039629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).