3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid

C44H56N2O9 — CID 155568487

About 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid

3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid (PubChem CID 155568487) has the molecular formula C44H56N2O9 and a molecular weight of 756.94 g/mol. Its IUPAC name is 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid
• PubChem CID: 155568487
• Molecular Formula: C44H56N2O9
• Molecular Weight: 756.94 g/mol
• Exact Mass: 756.40
• IUPAC Name: 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid
• SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)c5nccnc5C(=O)O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C44H56N2O9/c1-25(2)12-11-15-29(40(51)53-24-28-13-9-8-10-14-28)35-31-22-32(48)38-42(5)18-17-33(55-41(52)37-36(39(49)50)45-20-21-46-37)26(3)30(42)16-19-43(38,6)44(31,7)23-34(35)54-27(4)47/h8-10,12-14,20-21,26,30-34,38,48H,11,15-19,22-24H2,1-7H3,(H,49,50)/b35-29-/t26-,30-,31-,32+,33+,34-,38-,42-,43-,44-/m0/s1
• InChIKey: SZCOYZWDGFJUDW-JIQBROCMSA-N
• XLogP: 7.68
• TPSA: 162.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.94
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid?

The IUPAC name of 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid (CID 155568487) is 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid?

The canonical SMILES for 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)c5nccnc5C(=O)O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid?

The InChIKey is SZCOYZWDGFJUDW-JIQBROCMSA-N. The full InChI is InChI=1S/C44H56N2O9/c1-25(2)12-11-15-29(40(51)53-24-28-13-9-8-10-14-28)35-31-22-32(48)38-42(5)18-17-33(55-41(52)37-36(39(49)50)45-20-21-46-37)26(3)30(42)16-19-43(38,6)44(31,7)23-34(35)54-27(4)47/h8-10,12-14,20-21,26,30-34,38,48H,11,15-19,22-24H2,1-7H3,(H,49,50)/b35-29-/t26-,30-,31-,32+,33+,34-,38-,42-,43-,44-/m0/s1.

What are the key properties of 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid?

3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid has a molecular weight of 756.94 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-17-(6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 155568487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).