[(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate

C35H59N2O8+ — CID 123387608

About [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate

[(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate (PubChem CID 123387608) has the molecular formula C35H59N2O8+ and a molecular weight of 635.86 g/mol. Its IUPAC name is [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate
• PubChem CID: 123387608
• Molecular Formula: C35H59N2O8+
• Molecular Weight: 635.86 g/mol
• Exact Mass: 635.43
• IUPAC Name: [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate
• SMILES: CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CC[N+](C)(C)CC2)C=C[C@@H]1C
• InChI: InChI=1S/C35H59N2O8/c1-9-28(39)26(5)33-29(43-33)21-23(2)11-10-12-24(3)32-25(4)13-14-30(35(6,42)16-15-27(38)22-31(40)45-32)44-34(41)36-17-19-37(7,8)20-18-36/h10-14,23,25-30,32-33,38-39,42H,9,15-22H2,1-8H3/q+1/t23-,25+,26-,27-,28+,29-,30+,32-,33-,35-/m1/s1
• InChIKey: MMGJAUNJTSCCST-LPVBMKCRSA-N
• XLogP: 3.99
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.86
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate?

The IUPAC name of [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate (CID 123387608) is [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate.

What is the SMILES notation for [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate?

The canonical SMILES for [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CC[N+](C)(C)CC2)C=C[C@@H]1C.

What is the InChIKey of [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate?

The InChIKey is MMGJAUNJTSCCST-LPVBMKCRSA-N. The full InChI is InChI=1S/C35H59N2O8/c1-9-28(39)26(5)33-29(43-33)21-23(2)11-10-12-24(3)32-25(4)13-14-30(35(6,42)16-15-27(38)22-31(40)45-32)44-34(41)36-17-19-37(7,8)20-18-36/h10-14,23,25-30,32-33,38-39,42H,9,15-22H2,1-8H3/q+1/t23-,25+,26-,27-,28+,29-,30+,32-,33-,35-/m1/s1.

What are the key properties of [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate?

[(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate has a molecular weight of 635.86 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 123387608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).