ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate

C32H44O7 — CID 162856294

About ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate

ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate (PubChem CID 162856294) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate.

Molecular Properties

• Compound Name: ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
• PubChem CID: 162856294
• Molecular Formula: C32H44O7
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.31
• IUPAC Name: ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
• SMILES: CCOC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
• InChI: InChI=1S/C32H44O7/c1-9-39-28(38)18(3)15-19(33)14-17(2)20-10-13-31(7)24-21(34)16-22-29(4,5)23(35)11-12-30(22,6)25(24)26(36)27(37)32(20,31)8/h17-18,20,22H,9-16H2,1-8H3/t17-,18-,20-,22+,30+,31+,32+/m1/s1
• InChIKey: ORPDHLJFNUXALI-SQPUPFQJSA-N
• XLogP: 5.03
• TPSA: 111.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?

The IUPAC name of ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate (CID 162856294) is ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate.

What is the SMILES notation for ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?

The canonical SMILES for ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate is CCOC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O.

What is the InChIKey of ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?

The InChIKey is ORPDHLJFNUXALI-SQPUPFQJSA-N. The full InChI is InChI=1S/C32H44O7/c1-9-39-28(38)18(3)15-19(33)14-17(2)20-10-13-31(7)24-21(34)16-22-29(4,5)23(35)11-12-30(22,6)25(24)26(36)27(37)32(20,31)8/h17-18,20,22H,9-16H2,1-8H3/t17-,18-,20-,22+,30+,31+,32+/m1/s1.

What are the key properties of ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?

ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate has a molecular weight of 540.70 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate is sourced from PubChem (CID 162856294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).