[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C44H68N2O10 — CID 163050854

IUPAC[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (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)c3c2C[C@H](C2(CO)CCCC2)CO3)CCNCC1)[C@@H](CCCO)CC[C@H](C)O
InChIInChI=1S/C44H68N2O10/c1-29(49)10-11-31(8-7-23-47)37(55-30(2)50)25-38(56-41(53)44-18-4-3-9-33(44)13-15-39(52)46-44)42(19-21-45-22-20-42)26-32-12-14-36(51)40-35(32)24-34(27-54-40)43(28-48)16-5-6-17-43/h12,14,29,31,33-34,37-38,45,47-49,51H,3-11,13,15-28H2,1-2H3,(H,46,52)/t29-,31-,33+,34-,37-,38+,44+/m0/s1
InChIKeyASVKTRURGFGZFD-LUMMHLLMSA-N
MW785.03 g/mol
LogP5.03
Rot. Bonds17

About [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 163050854) has the molecular formula C44H68N2O10 and a molecular weight of 785.03 g/mol. Its IUPAC name is [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

Compound Name[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
PubChem CID163050854
Molecular FormulaC44H68N2O10
Molecular Weight785.03 g/mol
Exact Mass784.49
IUPAC Name[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (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)c3c2C[C@H](C2(CO)CCCC2)CO3)CCNCC1)[C@@H](CCCO)CC[C@H](C)O
InChIInChI=1S/C44H68N2O10/c1-29(49)10-11-31(8-7-23-47)37(55-30(2)50)25-38(56-41(53)44-18-4-3-9-33(44)13-15-39(52)46-44)42(19-21-45-22-20-42)26-32-12-14-36(51)40-35(32)24-34(27-54-40)43(28-48)16-5-6-17-43/h12,14,29,31,33-34,37-38,45,47-49,51H,3-11,13,15-28H2,1-2H3,(H,46,52)/t29-,31-,33+,34-,37-,38+,44+/m0/s1
InChIKeyASVKTRURGFGZFD-LUMMHLLMSA-N
XLogP5.03
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500785.03
LogP ≤ 55.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (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,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The IUPAC name of [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 163050854) is [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.
What is the SMILES notation for [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The canonical SMILES for [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (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)c3c2C[C@H](C2(CO)CCCC2)CO3)CCNCC1)[C@@H](CCCO)CC[C@H](C)O.
What is the InChIKey of [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The InChIKey is ASVKTRURGFGZFD-LUMMHLLMSA-N. The full InChI is InChI=1S/C44H68N2O10/c1-29(49)10-11-31(8-7-23-47)37(55-30(2)50)25-38(56-41(53)44-18-4-3-9-33(44)13-15-39(52)46-44)42(19-21-45-22-20-42)26-32-12-14-36(51)40-35(32)24-34(27-54-40)43(28-48)16-5-6-17-43/h12,14,29,31,33-34,37-38,45,47-49,51H,3-11,13,15-28H2,1-2H3,(H,46,52)/t29-,31-,33+,34-,37-,38+,44+/m0/s1.
What are the key properties of [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 785.03 g/mol, XLogP of 5.03, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 163050854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).