[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

C35H58N2O10 — CID 175636338

About [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (PubChem CID 175636338) has the molecular formula C35H58N2O10 and a molecular weight of 666.85 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
• PubChem CID: 175636338
• Molecular Formula: C35H58N2O10
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.41
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
• SMILES: CC[C@H](O)[C@@H](C)O[C@@H](C)C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(C)=O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C35H58N2O10/c1-9-29(40)26(5)44-25(4)22-34(7,43)15-10-11-23(2)32-24(3)12-13-30(45-33(42)37-19-17-36-18-20-37)35(8,47-27(6)38)16-14-28(39)21-31(41)46-32/h10-13,15,24-26,28-30,32,36,39-40,43H,9,14,16-22H2,1-8H3/b13-12+,15-10+,23-11+/t24-,25-,26+,28+,29-,30-,32+,34-,35+/m0/s1
• InChIKey: LHKHWTSHDHWBQB-NFBXQIHHSA-N
• XLogP: 3.58
• TPSA: 164.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (CID 175636338) is [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.

What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is CC[C@H](O)[C@@H](C)O[C@@H](C)C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(C)=O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

The InChIKey is LHKHWTSHDHWBQB-NFBXQIHHSA-N. The full InChI is InChI=1S/C35H58N2O10/c1-9-29(40)26(5)44-25(4)22-34(7,43)15-10-11-23(2)32-24(3)12-13-30(45-33(42)37-19-17-36-18-20-37)35(8,47-27(6)38)16-14-28(39)21-31(41)46-32/h10-13,15,24-26,28-30,32,36,39-40,43H,9,14,16-22H2,1-8H3/b13-12+,15-10+,23-11+/t24-,25-,26+,28+,29-,30-,32+,34-,35+/m0/s1.

What are the key properties of [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate has a molecular weight of 666.85 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R,8S)-6-hydroxy-8-[(2R,3S)-3-hydroxypentan-2-yl]oxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is sourced from PubChem (CID 175636338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).