[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C35H49N3O6 — CID 45480018

About [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 45480018) has the molecular formula C35H49N3O6 and a molecular weight of 607.79 g/mol. Its IUPAC name is [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 45480018
• Molecular Formula: C35H49N3O6
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.36
• IUPAC Name: [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CCC(=O)OCc1cn(CC(=O)c2ccc(O)cc2)nn1)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C35H49N3O6/c1-21(4-13-33(43)44-20-24-18-38(37-36-24)19-31(41)22-5-8-25(39)9-6-22)28-11-12-29-27-10-7-23-16-26(40)14-15-34(23,2)30(27)17-32(42)35(28,29)3/h5-6,8-9,18,21,23,26-30,32,39-40,42H,4,7,10-17,19-20H2,1-3H3/t21-,23-,26-,27+,28?,29+,30+,32+,34+,35-/m1/s1
• InChIKey: HYJWCUSVAZNZOW-ZZSTWSLUSA-N
• XLogP: 5.32
• TPSA: 134.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 45480018) is [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OCc1cn(CC(=O)c2ccc(O)cc2)nn1)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is HYJWCUSVAZNZOW-ZZSTWSLUSA-N. The full InChI is InChI=1S/C35H49N3O6/c1-21(4-13-33(43)44-20-24-18-38(37-36-24)19-31(41)22-5-8-25(39)9-6-22)28-11-12-29-27-10-7-23-16-26(40)14-15-34(23,2)30(27)17-32(42)35(28,29)3/h5-6,8-9,18,21,23,26-30,32,39-40,42H,4,7,10-17,19-20H2,1-3H3/t21-,23-,26-,27+,28?,29+,30+,32+,34+,35-/m1/s1.

What are the key properties of [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 607.79 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 45480018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).