methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C24H38O2 — CID 145169184

About methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 145169184) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 145169184
• Molecular Formula: C24H38O2
• Molecular Weight: 358.57 g/mol
• Exact Mass: 358.29
• IUPAC Name: methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)C1CC[C@H]2C3CCC4CCCCC4(C)C3=CCC12
• InChI: InChI=1S/C24H38O2/c1-16(7-14-23(25)26-3)18-10-11-20-19(18)12-13-22-21(20)9-8-17-6-4-5-15-24(17,22)2/h13,16-21H,4-12,14-15H2,1-3H3/t16-,17?,18?,19?,20-,21?,24?/m1/s1
• InChIKey: NREBXESVAUEQHH-QSXOLQQJSA-N
• XLogP: 6.15
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 145169184) is methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1CC[C@H]2C3CCC4CCCCC4(C)C3=CCC12.

What is the InChIKey of methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is NREBXESVAUEQHH-QSXOLQQJSA-N. The full InChI is InChI=1S/C24H38O2/c1-16(7-14-23(25)26-3)18-10-11-20-19(18)12-13-22-21(20)9-8-17-6-4-5-15-24(17,22)2/h13,16-21H,4-12,14-15H2,1-3H3/t16-,17?,18?,19?,20-,21?,24?/m1/s1.

What are the key properties of methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 358.57 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 145169184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).