2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid

C22H27NO3Se — CID 175358192

About 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid

2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 175358192) has the molecular formula C22H27NO3Se and a molecular weight of 432.42 g/mol. Its IUPAC name is 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
• PubChem CID: 175358192
• Molecular Formula: C22H27NO3Se
• Molecular Weight: 432.42 g/mol
• Exact Mass: 433.12
• IUPAC Name: 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
• SMILES: COc1cc2c(cc1[Se]C#N)[C@H]1CC[C@]3(C)C(CC(=O)O)CC[C@H]3[C@@H]1CC2
• InChI: InChI=1S/C22H27NO3Se/c1-22-8-7-15-16(18(22)6-4-14(22)10-21(24)25)5-3-13-9-19(26-2)20(27-12-23)11-17(13)15/h9,11,14-16,18H,3-8,10H2,1-2H3,(H,24,25)/t14?,15-,16+,18-,22+/m0/s1
• InChIKey: PVBYYEJDQRGHOA-IPIBJMJISA-N
• XLogP: 3.45
• TPSA: 70.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.42
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid?

The IUPAC name of 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid (CID 175358192) is 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid.

What is the SMILES notation for 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid?

The canonical SMILES for 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid is COc1cc2c(cc1[Se]C#N)[C@H]1CC[C@]3(C)C(CC(=O)O)CC[C@H]3[C@@H]1CC2.

What is the InChIKey of 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid?

The InChIKey is PVBYYEJDQRGHOA-IPIBJMJISA-N. The full InChI is InChI=1S/C22H27NO3Se/c1-22-8-7-15-16(18(22)6-4-14(22)10-21(24)25)5-3-13-9-19(26-2)20(27-12-23)11-17(13)15/h9,11,14-16,18H,3-8,10H2,1-2H3,(H,24,25)/t14?,15-,16+,18-,22+/m0/s1.

What are the key properties of 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid?

2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 432.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,9S,13R,14S)-3-methoxy-13-methyl-2-selenocyanato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 175358192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).