2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate

C28H44O5 — CID 142450649

About 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate

2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate (PubChem CID 142450649) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate.

Molecular Properties

• Compound Name: 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate
• PubChem CID: 142450649
• Molecular Formula: C28H44O5
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.32
• IUPAC Name: 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate
• SMILES: CC[C@H]1C(=O)C2C3CCC(CC(=O)OC(=O)OCC(C)C)C3(C)CC[C@@H]2C2(C)CCCCC12
• InChI: InChI=1S/C28H44O5/c1-6-19-20-9-7-8-13-28(20,5)22-12-14-27(4)18(10-11-21(27)24(22)25(19)30)15-23(29)33-26(31)32-16-17(2)3/h17-22,24H,6-16H2,1-5H3/t18?,19-,20?,21?,22+,24?,27?,28?/m1/s1
• InChIKey: AJKVSJNUNXAQJU-YKCVTTBCSA-N
• XLogP: 6.58
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate?

The IUPAC name of 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate (CID 142450649) is 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate.

What is the SMILES notation for 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate?

The canonical SMILES for 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate is CC[C@H]1C(=O)C2C3CCC(CC(=O)OC(=O)OCC(C)C)C3(C)CC[C@@H]2C2(C)CCCCC12.

What is the InChIKey of 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate?

The InChIKey is AJKVSJNUNXAQJU-YKCVTTBCSA-N. The full InChI is InChI=1S/C28H44O5/c1-6-19-20-9-7-8-13-28(20,5)22-12-14-27(4)18(10-11-21(27)24(22)25(19)30)15-23(29)33-26(31)32-16-17(2)3/h17-22,24H,6-16H2,1-5H3/t18?,19-,20?,21?,22+,24?,27?,28?/m1/s1.

What are the key properties of 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate?

2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate has a molecular weight of 460.66 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate is sourced from PubChem (CID 142450649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).