[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C46H70N2O10 — CID 163085257

IUPAC[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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([C@H]2CC[C@@H]3c4c2ccc(O)c4OC[C@@H]3C2(CO)CCCC2)CCNCC1)[C@@H](CCCO)CC[C@H](C)O
InChIInChI=1S/C46H70N2O10/c1-29(51)10-11-31(8-7-25-49)38(57-30(2)52)26-39(58-43(55)46-20-4-3-9-32(46)12-17-40(54)48-46)45(21-23-47-24-22-45)35-15-13-34-36(44(28-50)18-5-6-19-44)27-56-42-37(53)16-14-33(35)41(34)42/h14,16,29,31-32,34-36,38-39,47,49-51,53H,3-13,15,17-28H2,1-2H3,(H,48,54)/t29-,31-,32+,34-,35-,36-,38-,39+,46+/m0/s1
InChIKeyKTPVJLDPRJKYSO-QMMPQYJWSA-N
MW811.07 g/mol
LogP5.91
Rot. Bonds16

About [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 163085257) has the molecular formula C46H70N2O10 and a molecular weight of 811.07 g/mol. Its IUPAC name is [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
PubChem CID163085257
Molecular FormulaC46H70N2O10
Molecular Weight811.07 g/mol
Exact Mass810.50
IUPAC Name[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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([C@H]2CC[C@@H]3c4c2ccc(O)c4OC[C@@H]3C2(CO)CCCC2)CCNCC1)[C@@H](CCCO)CC[C@H](C)O
InChIInChI=1S/C46H70N2O10/c1-29(51)10-11-31(8-7-25-49)38(57-30(2)52)26-39(58-43(55)46-20-4-3-9-32(46)12-17-40(54)48-46)45(21-23-47-24-22-45)35-15-13-34-36(44(28-50)18-5-6-19-44)27-56-42-37(53)16-14-33(35)41(34)42/h14,16,29,31-32,34-36,38-39,47,49-51,53H,3-13,15,17-28H2,1-2H3,(H,48,54)/t29-,31-,32+,34-,35-,36-,38-,39+,46+/m0/s1
InChIKeyKTPVJLDPRJKYSO-QMMPQYJWSA-N
XLogP5.91
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 163085257) is [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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([C@H]2CC[C@@H]3c4c2ccc(O)c4OC[C@@H]3C2(CO)CCCC2)CCNCC1)[C@@H](CCCO)CC[C@H](C)O.
What is the InChIKey of [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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 KTPVJLDPRJKYSO-QMMPQYJWSA-N. The full InChI is InChI=1S/C46H70N2O10/c1-29(51)10-11-31(8-7-25-49)38(57-30(2)52)26-39(58-43(55)46-20-4-3-9-32(46)12-17-40(54)48-46)45(21-23-47-24-22-45)35-15-13-34-36(44(28-50)18-5-6-19-44)27-56-42-37(53)16-14-33(35)41(34)42/h14,16,29,31-32,34-36,38-39,47,49-51,53H,3-13,15,17-28H2,1-2H3,(H,48,54)/t29-,31-,32+,34-,35-,36-,38-,39+,46+/m0/s1.
What are the key properties of [(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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 811.07 g/mol, XLogP of 5.91, 16 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-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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 163085257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).