[(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

C37H56N4O6 — CID 146173298

IUPAC[(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
SMILESC/C(=C\C=C\C(C)c1nccc(C)n1)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C37H56N4O6/c1-26(11-10-12-28(3)35-38-20-18-29(4)39-35)34-27(2)15-16-32(37(5,45)19-17-31(42)25-33(43)47-34)46-36(44)41-23-21-40(22-24-41)30-13-8-6-7-9-14-30/h10-12,15-16,18,20,27-28,30-32,34,42,45H,6-9,13-14,17,19,21-25H2,1-5H3/b12-10+,16-15+,26-11+/t27-,28?,31-,32-,34+,37-/m0/s1
InChIKeyJVKOJWAPUGVKQX-HAQNLOHSSA-N
MW652.88 g/mol
LogP5.64
Rot. Bonds6

About [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

[(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 146173298) has the molecular formula C37H56N4O6 and a molecular weight of 652.88 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
PubChem CID146173298
Molecular FormulaC37H56N4O6
Molecular Weight652.88 g/mol
Exact Mass652.42
IUPAC Name[(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
SMILESC/C(=C\C=C\C(C)c1nccc(C)n1)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C37H56N4O6/c1-26(11-10-12-28(3)35-38-20-18-29(4)39-35)34-27(2)15-16-32(37(5,45)19-17-31(42)25-33(43)47-34)46-36(44)41-23-21-40(22-24-41)30-13-8-6-7-9-14-30/h10-12,15-16,18,20,27-28,30-32,34,42,45H,6-9,13-14,17,19,21-25H2,1-5H3/b12-10+,16-15+,26-11+/t27-,28?,31-,32-,34+,37-/m0/s1
InChIKeyJVKOJWAPUGVKQX-HAQNLOHSSA-N
XLogP5.64
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The IUPAC name of [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 146173298) is [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is C/C(=C\C=C\C(C)c1nccc(C)n1)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The InChIKey is JVKOJWAPUGVKQX-HAQNLOHSSA-N. The full InChI is InChI=1S/C37H56N4O6/c1-26(11-10-12-28(3)35-38-20-18-29(4)39-35)34-27(2)15-16-32(37(5,45)19-17-31(42)25-33(43)47-34)46-36(44)41-23-21-40(22-24-41)30-13-8-6-7-9-14-30/h10-12,15-16,18,20,27-28,30-32,34,42,45H,6-9,13-14,17,19,21-25H2,1-5H3/b12-10+,16-15+,26-11+/t27-,28?,31-,32-,34+,37-/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
[(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 652.88 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 146173298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).