[(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C56H93NO15 — CID 156516851

About [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 156516851) has the molecular formula C56H93NO15 and a molecular weight of 1020.35 g/mol. Its IUPAC name is [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 156516851
• Molecular Formula: C56H93NO15
• Molecular Weight: 1020.35 g/mol
• Exact Mass: 1019.65
• IUPAC Name: [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: C/C=C/C=C(\C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)CC(C)C)[C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)O1)OCCOCCOC
• InChI: InChI=1S/C56H93NO15/c1-14-15-18-36(4)47(70-28-27-69-26-25-65-10)33-43-22-20-41(9)56(64,72-43)53(61)54(62)57-24-17-16-19-44(57)55(63)71-48(38(6)31-42-21-23-45(58)49(32-42)66-11)34-46(59)37(5)30-40(8)51(67-12)52(68-13)50(60)39(7)29-35(2)3/h14-15,18,30,35,37-39,41-45,47-49,51-52,58,64H,16-17,19-29,31-34H2,1-13H3/b15-14+,36-18+,40-30+/t37-,38-,39-,41-,42+,43+,44+,45-,47+,48+,49-,51-,52+,56-/m1/s1
• InChIKey: HONIKHYGNKYAII-CFQRICRASA-N
• XLogP: 7.34
• TPSA: 202.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.35
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 156516851) is [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is C/C=C/C=C(\C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)CC(C)C)[C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)O1)OCCOCCOC.

What is the InChIKey of [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is HONIKHYGNKYAII-CFQRICRASA-N. The full InChI is InChI=1S/C56H93NO15/c1-14-15-18-36(4)47(70-28-27-69-26-25-65-10)33-43-22-20-41(9)56(64,72-43)53(61)54(62)57-24-17-16-19-44(57)55(63)71-48(38(6)31-42-21-23-45(58)49(32-42)66-11)34-46(59)37(5)30-40(8)51(67-12)52(68-13)50(60)39(7)29-35(2)3/h14-15,18,30,35,37-39,41-45,47-49,51-52,58,64H,16-17,19-29,31-34H2,1-13H3/b15-14+,36-18+,40-30+/t37-,38-,39-,41-,42+,43+,44+,45-,47+,48+,49-,51-,52+,56-/m1/s1.

What are the key properties of [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

[(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 1020.35 g/mol, XLogP of 7.34, 31 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 156516851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).