[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate

C36H53NO5 — CID 167603946

About [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate (PubChem CID 167603946) has the molecular formula C36H53NO5 and a molecular weight of 579.82 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate.

Molecular Properties

• Compound Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate
• PubChem CID: 167603946
• Molecular Formula: C36H53NO5
• Molecular Weight: 579.82 g/mol
• Exact Mass: 579.39
• IUPAC Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)[C@@H](CC(=O)[C@@H](N)Cc5ccc(O)cc5)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C36H53NO5/c1-21(2)28(20-33(40)32(37)18-23-6-9-25(39)10-7-23)34(41)42-26-14-16-35(4)24(19-26)8-11-27-30-13-12-29(22(3)38)36(30,5)17-15-31(27)35/h6-7,9-10,21,24,26-32,39H,8,11-20,37H2,1-5H3/t24-,26+,27-,28-,29+,30-,31-,32-,35-,36+/m0/s1
• InChIKey: ZEGJOFWARRKBHY-HGOSBEKXSA-N
• XLogP: 6.65
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.82
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate (CID 167603946) is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate.

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

The canonical SMILES for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)[C@@H](CC(=O)[C@@H](N)Cc5ccc(O)cc5)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate?

The InChIKey is ZEGJOFWARRKBHY-HGOSBEKXSA-N. The full InChI is InChI=1S/C36H53NO5/c1-21(2)28(20-33(40)32(37)18-23-6-9-25(39)10-7-23)34(41)42-26-14-16-35(4)24(19-26)8-11-27-30-13-12-29(22(3)38)36(30,5)17-15-31(27)35/h6-7,9-10,21,24,26-32,39H,8,11-20,37H2,1-5H3/t24-,26+,27-,28-,29+,30-,31-,32-,35-,36+/m0/s1.

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

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate has a molecular weight of 579.82 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate is sourced from PubChem (CID 167603946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).