[6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C55H81N3O10 — CID 162837444

IUPAC[6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)OC1CC(OC(=O)C23CCCCC2CCC(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC(CC(C)O)C1CCC(O)CNC1CCCC1)C(C1(CO)CCCC1)CO4
InChIInChI=1S/C55H81N3O10/c1-34(60)28-36-10-9-11-37-29-43-44(53(33-59)21-7-8-22-53)32-66-51-45(63)19-18-42(49(43)51)50(37)54(24-26-56-27-25-54)47(68-52(65)55-23-6-5-12-38(55)15-20-48(64)58-55)30-46(67-35(2)61)41(36)17-16-40(62)31-57-39-13-3-4-14-39/h18-19,34,36-41,43-44,46-47,50,56-57,59-60,62-63H,3-8,10,12-17,20-33H2,1-2H3,(H,58,64)
InChIKeyXSBMEXRVQXNNNN-UHFFFAOYSA-N
MW944.26 g/mol
LogP6.67
Rot. Bonds13

About [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162837444) has the molecular formula C55H81N3O10 and a molecular weight of 944.26 g/mol. Its IUPAC name is [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

Compound Name[6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
PubChem CID162837444
Molecular FormulaC55H81N3O10
Molecular Weight944.26 g/mol
Exact Mass943.59
IUPAC Name[6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)OC1CC(OC(=O)C23CCCCC2CCC(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC(CC(C)O)C1CCC(O)CNC1CCCC1)C(C1(CO)CCCC1)CO4
InChIInChI=1S/C55H81N3O10/c1-34(60)28-36-10-9-11-37-29-43-44(53(33-59)21-7-8-22-53)32-66-51-45(63)19-18-42(49(43)51)50(37)54(24-26-56-27-25-54)47(68-52(65)55-23-6-5-12-38(55)15-20-48(64)58-55)30-46(67-35(2)61)41(36)17-16-40(62)31-57-39-13-3-4-14-39/h18-19,34,36-41,43-44,46-47,50,56-57,59-60,62-63H,3-8,10,12-17,20-33H2,1-2H3,(H,58,64)
InChIKeyXSBMEXRVQXNNNN-UHFFFAOYSA-N
XLogP6.67
TPSA195.91 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500944.26
LogP ≤ 56.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 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 [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The IUPAC name of [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162837444) is [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.
What is the SMILES notation for [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The canonical SMILES for [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CC(=O)OC1CC(OC(=O)C23CCCCC2CCC(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC(CC(C)O)C1CCC(O)CNC1CCCC1)C(C1(CO)CCCC1)CO4.
What is the InChIKey of [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The InChIKey is XSBMEXRVQXNNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H81N3O10/c1-34(60)28-36-10-9-11-37-29-43-44(53(33-59)21-7-8-22-53)32-66-51-45(63)19-18-42(49(43)51)50(37)54(24-26-56-27-25-54)47(68-52(65)55-23-6-5-12-38(55)15-20-48(64)58-55)30-46(67-35(2)61)41(36)17-16-40(62)31-57-39-13-3-4-14-39/h18-19,34,36-41,43-44,46-47,50,56-57,59-60,62-63H,3-8,10,12-17,20-33H2,1-2H3,(H,58,64).
What are the key properties of [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
[6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 944.26 g/mol, XLogP of 6.67, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-7-[4-(cyclopentylamino)-3-hydroxybutyl]-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162837444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).