2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen

C35H68N2O8 — CID 163643001

About 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen

2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen (PubChem CID 163643001) has the molecular formula C35H68N2O8 and a molecular weight of 644.94 g/mol. Its IUPAC name is 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen
• PubChem CID: 163643001
• Molecular Formula: C35H68N2O8
• Molecular Weight: 644.94 g/mol
• Exact Mass: 644.50
• IUPAC Name: 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen
• SMILES: CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CCC(=O)CCOCCOC(=O)N2CCNCC2)CC[C@@H]1C)[C@@H](C)O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H60N2O8.4H2/c1-24(23-35(6)33(45-35)27(4)32(41-7)28(5)38)9-8-10-25(2)31-26(3)11-13-30(44-31)14-12-29(39)15-20-42-21-22-43-34(40)37-18-16-36-17-19-37;;;;/h8-10,24,26-28,30-33,36,38H,11-23H2,1-7H3;4*1H/b9-8+,25-10+;;;;/t24-,26+,27-,28-,30-,31-,32-,33-,35-;;;;/m1..../s1
• InChIKey: IFWLYZHVLZRBIF-GQNUMKNVSA-N
• XLogP: 5.67
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.94
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen?

The IUPAC name of 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen (CID 163643001) is 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen.

What is the SMILES notation for 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen?

The canonical SMILES for 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen is CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CCC(=O)CCOCCOC(=O)N2CCNCC2)CC[C@@H]1C)[C@@H](C)O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen?

The InChIKey is IFWLYZHVLZRBIF-GQNUMKNVSA-N. The full InChI is InChI=1S/C35H60N2O8.4H2/c1-24(23-35(6)33(45-35)27(4)32(41-7)28(5)38)9-8-10-25(2)31-26(3)11-13-30(44-31)14-12-29(39)15-20-42-21-22-43-34(40)37-18-16-36-17-19-37;;;;/h8-10,24,26-28,30-33,36,38H,11-23H2,1-7H3;4*1H/b9-8+,25-10+;;;;/t24-,26+,27-,28-,30-,31-,32-,33-,35-;;;;/m1..../s1.

What are the key properties of 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen?

2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen has a molecular weight of 644.94 g/mol, XLogP of 5.67, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 163643001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).