4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate

C64H92N8O19 — CID 175636369

About 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate

4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate (PubChem CID 175636369) has the molecular formula C64H92N8O19 and a molecular weight of 1277.48 g/mol. Its IUPAC name is 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
• PubChem CID: 175636369
• Molecular Formula: C64H92N8O19
• Molecular Weight: 1277.48 g/mol
• Exact Mass: 1276.65
• IUPAC Name: 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
• SMILES: CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[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)N2CCN(C(=O)OCc3ccc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCN4C(=O)C=CC4=O)cc3)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C64H92N8O19/c1-10-48(75)40(4)57-49(88-57)36-63(8,86)28-14-15-38(2)56-39(3)17-23-50(64(9,91-43(7)73)29-27-46(74)35-55(80)90-56)89-62(85)71-33-31-70(32-34-71)61(84)87-37-44-18-20-45(21-19-44)68-60(83)47(22-24-51(65)76)69-59(82)42(6)67-58(81)41(5)66-52(77)16-12-11-13-30-72-53(78)25-26-54(72)79/h14-15,17-21,23,25-26,28,39-42,46-50,56-57,74-75,86H,10-13,16,22,24,27,29-37H2,1-9H3,(H2,65,76)(H,66,77)(H,67,81)(H,68,83)(H,69,82)/b23-17+,28-14+,38-15+/t39-,40+,41-,42-,46+,47-,48-,49+,50-,56+,57+,63-,64+/m0/s1
• InChIKey: KPGBVIAJSORQBJ-NNLWLKDXSA-N
• XLogP: 3.42
• TPSA: 381.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate?

The IUPAC name of 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate (CID 175636369) is 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate?

The canonical SMILES for 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[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)N2CCN(C(=O)OCc3ccc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCN4C(=O)C=CC4=O)cc3)CC2)/C=C/[C@@H]1C.

What is the InChIKey of 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate?

The InChIKey is KPGBVIAJSORQBJ-NNLWLKDXSA-N. The full InChI is InChI=1S/C64H92N8O19/c1-10-48(75)40(4)57-49(88-57)36-63(8,86)28-14-15-38(2)56-39(3)17-23-50(64(9,91-43(7)73)29-27-46(74)35-55(80)90-56)89-62(85)71-33-31-70(32-34-71)61(84)87-37-44-18-20-45(21-19-44)68-60(83)47(22-24-51(65)76)69-59(82)42(6)67-58(81)41(5)66-52(77)16-12-11-13-30-72-53(78)25-26-54(72)79/h14-15,17-21,23,25-26,28,39-42,46-50,56-57,74-75,86H,10-13,16,22,24,27,29-37H2,1-9H3,(H2,65,76)(H,66,77)(H,67,81)(H,68,83)(H,69,82)/b23-17+,28-14+,38-15+/t39-,40+,41-,42-,46+,47-,48-,49+,50-,56+,57+,63-,64+/m0/s1.

What are the key properties of 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate?

4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate has a molecular weight of 1277.48 g/mol, XLogP of 3.42, 28 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-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] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 175636369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).