1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

C49H77NO12 — CID 142271187

About 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (PubChem CID 142271187) has the molecular formula C49H77NO12 and a molecular weight of 872.15 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
• PubChem CID: 142271187
• Molecular Formula: C49H77NO12
• Molecular Weight: 872.15 g/mol
• Exact Mass: 871.54
• IUPAC Name: 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
• SMILES: COC1CC(C[C@@H](C)CCC(=O)[C@H](C)/C=C(\C)C(O)[C@@H](OC)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCCCCC2OC2(O)C(=O)C(=O)N2CCCCC2C(=O)O)CCC1O
• InChI: InChI=1S/C49H77NO12/c1-31(18-12-10-14-21-42-49(59,62-42)46(55)47(56)50-26-16-15-20-38(50)48(57)58)17-11-9-13-19-32(2)27-35(5)43(53)45(61-8)44(54)36(6)29-34(4)39(51)24-22-33(3)28-37-23-25-40(52)41(30-37)60-7/h9,11,13,17,19,29,32-35,37-38,40-42,44-45,52,54,59H,10,12,14-16,18,20-28,30H2,1-8H3,(H,57,58)/b11-9+,19-13+,31-17+,36-29+/t32-,33+,34-,35?,37?,38?,40?,41?,42?,44?,45+,49?/m1/s1
• InChIKey: LSCFQLBVPOTPSF-KZOQOOENSA-N
• XLogP: 6.86
• TPSA: 200.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.15
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (CID 142271187) is 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is COC1CC(C[C@@H](C)CCC(=O)[C@H](C)/C=C(\C)C(O)[C@@H](OC)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCCCCC2OC2(O)C(=O)C(=O)N2CCCCC2C(=O)O)CCC1O.

What is the InChIKey of 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

The InChIKey is LSCFQLBVPOTPSF-KZOQOOENSA-N. The full InChI is InChI=1S/C49H77NO12/c1-31(18-12-10-14-21-42-49(59,62-42)46(55)47(56)50-26-16-15-20-38(50)48(57)58)17-11-9-13-19-32(2)27-35(5)43(53)45(61-8)44(54)36(6)29-34(4)39(51)24-22-33(3)28-37-23-25-40(52)41(30-37)60-7/h9,11,13,17,19,29,32-35,37-38,40-42,44-45,52,54,59H,10,12,14-16,18,20-28,30H2,1-8H3,(H,57,58)/b11-9+,19-13+,31-17+,36-29+/t32-,33+,34-,35?,37?,38?,40?,41?,42?,44?,45+,49?/m1/s1.

What are the key properties of 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid has a molecular weight of 872.15 g/mol, XLogP of 6.86, 27 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 142271187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).