2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid

C32H55O8P — CID 142984808

About 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid

2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid (PubChem CID 142984808) has the molecular formula C32H55O8P and a molecular weight of 598.76 g/mol. Its IUPAC name is 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid.

Molecular Properties

• Compound Name: 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
• PubChem CID: 142984808
• Molecular Formula: C32H55O8P
• Molecular Weight: 598.76 g/mol
• Exact Mass: 598.36
• IUPAC Name: 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
• SMILES: CC.CC1C[C@H]2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1.CCC(=O)O.CCOP(COCC=O)OCC
• InChI: InChI=1S/C20H28O2.C7H15O4P.C3H6O2.C2H6/c1-12-8-16-15-5-4-13-9-14(21)6-7-20(13,3)18(15)17(22)11-19(16,2)10-12;1-3-10-12(11-4-2)7-9-6-5-8;1-2-3(4)5;1-2/h6-7,9,12,15-18,22H,4-5,8,10-11H2,1-3H3;5H,3-4,6-7H2,1-2H3;2H2,1H3,(H,4,5);1-2H3/t12?,15?,16-,17?,18?,19?,20?;;;/m0.../s1
• InChIKey: LKOQTCODIWEWAO-NHYLONBGSA-N
• XLogP: 6.95
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.76
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid?

The IUPAC name of 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid (CID 142984808) is 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid.

What is the SMILES notation for 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid?

The canonical SMILES for 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid is CC.CC1C[C@H]2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1.CCC(=O)O.CCOP(COCC=O)OCC.

What is the InChIKey of 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid?

The InChIKey is LKOQTCODIWEWAO-NHYLONBGSA-N. The full InChI is InChI=1S/C20H28O2.C7H15O4P.C3H6O2.C2H6/c1-12-8-16-15-5-4-13-9-14(21)6-7-20(13,3)18(15)17(22)11-19(16,2)10-12;1-3-10-12(11-4-2)7-9-6-5-8;1-2-3(4)5;1-2/h6-7,9,12,15-18,22H,4-5,8,10-11H2,1-3H3;5H,3-4,6-7H2,1-2H3;2H2,1H3,(H,4,5);1-2H3/t12?,15?,16-,17?,18?,19?,20?;;;/m0.../s1.

What are the key properties of 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid?

2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid has a molecular weight of 598.76 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid is sourced from PubChem (CID 142984808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).