[6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate

C53H76N2O10 — CID 162988105

IUPAC[6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate
SMILESCC(=O)OC1CC(OC(=O)C23CCCCC2CC2(CCCC2)C(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC(CC(C)O)C1CCCO)C(C1(CO)CCCC1)CO4
InChIInChI=1S/C53H76N2O10/c1-33(58)27-35-11-9-12-36-28-40-41(51(32-57)19-7-8-20-51)31-63-47-42(60)16-15-39(45(40)47)46(36)52(22-24-54-25-23-52)44(29-43(64-34(2)59)38(35)14-10-26-56)65-49(62)53-21-4-3-13-37(53)30-50(48(61)55-53)17-5-6-18-50/h15-16,33,35-38,40-41,43-44,46,54,56-58,60H,3-8,10-11,13-14,17-32H2,1-2H3,(H,55,61)
InChIKeyNGLUFGFTSYJDRH-UHFFFAOYSA-N
MW901.19 g/mol
LogP6.94
Rot. Bonds10

About [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate

[6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate (PubChem CID 162988105) has the molecular formula C53H76N2O10 and a molecular weight of 901.19 g/mol. Its IUPAC name is [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate.

Molecular Properties

Compound Name[6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate
PubChem CID162988105
Molecular FormulaC53H76N2O10
Molecular Weight901.19 g/mol
Exact Mass900.55
IUPAC Name[6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate
SMILESCC(=O)OC1CC(OC(=O)C23CCCCC2CC2(CCCC2)C(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC(CC(C)O)C1CCCO)C(C1(CO)CCCC1)CO4
InChIInChI=1S/C53H76N2O10/c1-33(58)27-35-11-9-12-36-28-40-41(51(32-57)19-7-8-20-51)31-63-47-42(60)16-15-39(45(40)47)46(36)52(22-24-54-25-23-52)44(29-43(64-34(2)59)38(35)14-10-26-56)65-49(62)53-21-4-3-13-37(53)30-50(48(61)55-53)17-5-6-18-50/h15-16,33,35-38,40-41,43-44,46,54,56-58,60H,3-8,10-11,13-14,17-32H2,1-2H3,(H,55,61)
InChIKeyNGLUFGFTSYJDRH-UHFFFAOYSA-N
XLogP6.94
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500901.19
LogP ≤ 56.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate?
The IUPAC name of [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate (CID 162988105) is [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate.
What is the SMILES notation for [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate?
The canonical SMILES for [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate is CC(=O)OC1CC(OC(=O)C23CCCCC2CC2(CCCC2)C(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC(CC(C)O)C1CCCO)C(C1(CO)CCCC1)CO4.
What is the InChIKey of [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate?
The InChIKey is NGLUFGFTSYJDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N2O10/c1-33(58)27-35-11-9-12-36-28-40-41(51(32-57)19-7-8-20-51)31-63-47-42(60)16-15-39(45(40)47)46(36)52(22-24-54-25-23-52)44(29-43(64-34(2)59)38(35)14-10-26-56)65-49(62)53-21-4-3-13-37(53)30-50(48(61)55-53)17-5-6-18-50/h15-16,33,35-38,40-41,43-44,46,54,56-58,60H,3-8,10-11,13-14,17-32H2,1-2H3,(H,55,61).
What are the key properties of [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate?
[6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate has a molecular weight of 901.19 g/mol, XLogP of 6.94, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-19-hydroxy-15-[1-(hydroxymethyl)cyclopentyl]-8-(2-hydroxypropyl)-7-(3-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-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate is sourced from PubChem (CID 162988105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).