[(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate

C43H68N3O12+ — CID 163802381

IUPAC[(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate
SMILESCC[C@H](O)[C@@H](C)C1OC1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)CC(O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CC[N+](C)(CCOCCN3C(=O)C=CC3=O)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C43H68N3O12/c1-9-33(48)31(4)40-34(56-40)28-42(5,53)17-10-11-29(2)39-30(3)12-13-35(43(6,54-8)18-16-32(47)27-38(51)58-39)57-41(52)44-19-22-46(7,23-20-44)24-26-55-25-21-45-36(49)14-15-37(45)50/h10-15,17,30-35,39-40,47-48,53H,9,16,18-28H2,1-8H3/q+1/b13-12+,17-10+,29-11+/t30-,31+,32?,33-,34?,35-,39+,40?,42-,43+/m0/s1
InChIKeyNXACPIICCYZZGM-IUARMHGQSA-N
MW819.03 g/mol
LogP3.07
Rot. Bonds16

About [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate

[(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate (PubChem CID 163802381) has the molecular formula C43H68N3O12+ and a molecular weight of 819.03 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate
PubChem CID163802381
Molecular FormulaC43H68N3O12+
Molecular Weight819.03 g/mol
Exact Mass818.48
IUPAC Name[(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate
SMILESCC[C@H](O)[C@@H](C)C1OC1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)CC(O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CC[N+](C)(CCOCCN3C(=O)C=CC3=O)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C43H68N3O12/c1-9-33(48)31(4)40-34(56-40)28-42(5,53)17-10-11-29(2)39-30(3)12-13-35(43(6,54-8)18-16-32(47)27-38(51)58-39)57-41(52)44-19-22-46(7,23-20-44)24-26-55-25-21-45-36(49)14-15-37(45)50/h10-15,17,30-35,39-40,47-48,53H,9,16,18-28H2,1-8H3/q+1/b13-12+,17-10+,29-11+/t30-,31+,32?,33-,34?,35-,39+,40?,42-,43+/m0/s1
InChIKeyNXACPIICCYZZGM-IUARMHGQSA-N
XLogP3.07
TPSA184.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.03
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate
CID 155126272
[(4Z)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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-cyclopentylpiperazine-1-carboxylate
CID 23069738
deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-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]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane
CID 167689659
[(4Z)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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-cyclobutylpiperazine-1-carboxylate
CID 23069788
[10-hydroxy-2-[6-hydroxy-7-[3-(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-cycloheptylpiperazine-1-carboxylate
CID 91412737
[(4Z)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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-morpholin-4-ylpiperidine-1-carboxylate
CID 23069795
[7-ethoxy-10-hydroxy-2-[6-hydroxy-7-[3-(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-methylpiperazine-1-carboxylate
CID 91592506
[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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-methylpiperazine-1-carboxylate
CID 10009275
[(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] piperazine-1-carboxylate
CID 156672872
[(4E)-7-(1-ethoxyethoxy)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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-methylpiperazine-1-carboxylate
CID 87220436
[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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-ethylpiperazine-1-carboxylate
CID 23069878
[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-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] piperazine-1-carboxylate
CID 153371749

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate?
The IUPAC name of [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate (CID 163802381) is [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate is CC[C@H](O)[C@@H](C)C1OC1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)CC(O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CC[N+](C)(CCOCCN3C(=O)C=CC3=O)CC2)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate?
The InChIKey is NXACPIICCYZZGM-IUARMHGQSA-N. The full InChI is InChI=1S/C43H68N3O12/c1-9-33(48)31(4)40-34(56-40)28-42(5,53)17-10-11-29(2)39-30(3)12-13-35(43(6,54-8)18-16-32(47)27-38(51)58-39)57-41(52)44-19-22-46(7,23-20-44)24-26-55-25-21-45-36(49)14-15-37(45)50/h10-15,17,30-35,39-40,47-48,53H,9,16,18-28H2,1-8H3/q+1/b13-12+,17-10+,29-11+/t30-,31+,32?,33-,34?,35-,39+,40?,42-,43+/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate?
[(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate has a molecular weight of 819.03 g/mol, XLogP of 3.07, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[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-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-4-methylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 163802381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).