[(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C41H64N2O10 — CID 162840776

IUPAC[(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)O[C@@H](C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)[C@@H](CC[C@H](O)CCCO)CC[C@H](C)O
InChIInChI=1S/C41H64N2O10/c1-27(45)10-11-29(12-15-32(47)8-5-23-44)35(52-28(2)46)25-36(53-39(50)41-18-4-3-7-31(41)14-17-37(49)43-41)40(19-21-42-22-20-40)26-30-13-16-34(48)38-33(30)9-6-24-51-38/h13,16,27,29,31-32,35-36,42,44-45,47-48H,3-12,14-15,17-26H2,1-2H3,(H,43,49)/t27-,29+,31+,32+,35-,36+,41+/m0/s1
InChIKeyDQPJIYMUORVKAD-XLVDQPLMSA-N
MW744.97 g/mol
LogP4.39
Rot. Bonds18

About [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162840776) has the molecular formula C41H64N2O10 and a molecular weight of 744.97 g/mol. Its IUPAC name is [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

Compound Name[(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
PubChem CID162840776
Molecular FormulaC41H64N2O10
Molecular Weight744.97 g/mol
Exact Mass744.46
IUPAC Name[(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)O[C@@H](C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)[C@@H](CC[C@H](O)CCCO)CC[C@H](C)O
InChIInChI=1S/C41H64N2O10/c1-27(45)10-11-29(12-15-32(47)8-5-23-44)35(52-28(2)46)25-36(53-39(50)41-18-4-3-7-31(41)14-17-37(49)43-41)40(19-21-42-22-20-40)26-30-13-16-34(48)38-33(30)9-6-24-51-38/h13,16,27,29,31-32,35-36,42,44-45,47-48H,3-12,14-15,17-26H2,1-2H3,(H,43,49)/t27-,29+,31+,32+,35-,36+,41+/m0/s1
InChIKeyDQPJIYMUORVKAD-XLVDQPLMSA-N
XLogP4.39
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.97
LogP ≤ 54.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The IUPAC name of [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162840776) is [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.
What is the SMILES notation for [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The canonical SMILES for [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CC(=O)O[C@@H](C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)[C@@H](CC[C@H](O)CCCO)CC[C@H](C)O.
What is the InChIKey of [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The InChIKey is DQPJIYMUORVKAD-XLVDQPLMSA-N. The full InChI is InChI=1S/C41H64N2O10/c1-27(45)10-11-29(12-15-32(47)8-5-23-44)35(52-28(2)46)25-36(53-39(50)41-18-4-3-7-31(41)14-17-37(49)43-41)40(19-21-42-22-20-40)26-30-13-16-34(48)38-33(30)9-6-24-51-38/h13,16,27,29,31-32,35-36,42,44-45,47-48H,3-12,14-15,17-26H2,1-2H3,(H,43,49)/t27-,29+,31+,32+,35-,36+,41+/m0/s1.
What are the key properties of [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
[(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 744.97 g/mol, XLogP of 4.39, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162840776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).