[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate

C60H91N6O13+ — CID 156672902

About [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate (PubChem CID 156672902) has the molecular formula C60H91N6O13+ and a molecular weight of 1104.42 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate
• PubChem CID: 156672902
• Molecular Formula: C60H91N6O13+
• Molecular Weight: 1104.42 g/mol
• Exact Mass: 1103.66
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate
• SMILES: CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CC[N+](C)(Cc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C60H90N6O13/c1-12-47(68)42(7)56-48(77-56)35-39(4)17-16-18-40(5)55-41(6)20-25-49(60(9,76-11)29-28-46(67)36-53(72)79-55)78-59(75)64-31-33-66(10,34-32-64)37-44-21-23-45(24-22-44)62-57(73)43(8)61-58(74)54(38(2)3)63-50(69)19-14-13-15-30-65-51(70)26-27-52(65)71/h16-18,20-27,38-39,41-43,46-49,54-56,67-68H,12-15,19,28-37H2,1-11H3,(H2-,61,62,63,69,73,74)/p+1/b17-16+,25-20+,40-18+/t39-,41+,42-,43+,46-,47+,48-,49+,54+,55-,56-,60-/m1/s1
• InChIKey: CSDWYKGWKAYGKF-NTBSMMPESA-O
• XLogP: 6.28
• TPSA: 242.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.42
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate (CID 156672902) is [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate.

What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate?

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CC[N+](C)(Cc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CC2)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate?

The InChIKey is CSDWYKGWKAYGKF-NTBSMMPESA-O. The full InChI is InChI=1S/C60H90N6O13/c1-12-47(68)42(7)56-48(77-56)35-39(4)17-16-18-40(5)55-41(6)20-25-49(60(9,76-11)29-28-46(67)36-53(72)79-55)78-59(75)64-31-33-66(10,34-32-64)37-44-21-23-45(24-22-44)62-57(73)43(8)61-58(74)54(38(2)3)63-50(69)19-14-13-15-30-65-51(70)26-27-52(65)71/h16-18,20-27,38-39,41-43,46-49,54-56,67-68H,12-15,19,28-37H2,1-11H3,(H2-,61,62,63,69,73,74)/p+1/b17-16+,25-20+,40-18+/t39-,41+,42-,43+,46-,47+,48-,49+,54+,55-,56-,60-/m1/s1.

What are the key properties of [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate?

[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate has a molecular weight of 1104.42 g/mol, XLogP of 6.28, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 156672902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).