[(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate

C54H76N2O9 — CID 162834381

IUPAC[(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate
SMILESCC(=O)O[C@@H]1C[C@H](C2([C@H](C)O)CCCC2)CC#C[C@@H]2C[C@@H]3c4c(ccc(O)c4OC[C@H]3C3(CO)CCCC3)[C@@H]2C2(CCNCC2)[C@H](OC(=O)[C@@]23CCCC[C@@H]2CC2(CCCC2)C(=O)N3)C1
InChIInChI=1S/C54H76N2O9/c1-34(58)52(21-9-10-22-52)37-14-11-12-36-28-41-42(51(33-57)19-7-8-20-51)32-63-47-43(60)16-15-40(45(41)47)46(36)53(24-26-55-27-25-53)44(30-39(29-37)64-35(2)59)65-49(62)54-23-4-3-13-38(54)31-50(48(61)56-54)17-5-6-18-50/h15-16,34,36-39,41-42,44,46,55,57-58,60H,3-10,13-14,17-33H2,1-2H3,(H,56,61)/t34-,36+,37+,38+,39+,41-,42+,44+,46+,54+/m0/s1
InChIKeyAPDSALGLMDTYBF-UXGIYWHUSA-N
MW897.21 g/mol
LogP8.11
Rot. Bonds7

About [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate

[(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate (PubChem CID 162834381) has the molecular formula C54H76N2O9 and a molecular weight of 897.21 g/mol. Its IUPAC name is [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate.

Molecular Properties

Compound Name[(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate
PubChem CID162834381
Molecular FormulaC54H76N2O9
Molecular Weight897.21 g/mol
Exact Mass896.56
IUPAC Name[(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate
SMILESCC(=O)O[C@@H]1C[C@H](C2([C@H](C)O)CCCC2)CC#C[C@@H]2C[C@@H]3c4c(ccc(O)c4OC[C@H]3C3(CO)CCCC3)[C@@H]2C2(CCNCC2)[C@H](OC(=O)[C@@]23CCCC[C@@H]2CC2(CCCC2)C(=O)N3)C1
InChIInChI=1S/C54H76N2O9/c1-34(58)52(21-9-10-22-52)37-14-11-12-36-28-41-42(51(33-57)19-7-8-20-51)32-63-47-43(60)16-15-40(45(41)47)46(36)53(24-26-55-27-25-53)44(30-39(29-37)64-35(2)59)65-49(62)54-23-4-3-13-38(54)31-50(48(61)56-54)17-5-6-18-50/h15-16,34,36-39,41-42,44,46,55,57-58,60H,3-10,13-14,17-33H2,1-2H3,(H,56,61)/t34-,36+,37+,38+,39+,41-,42+,44+,46+,54+/m0/s1
InChIKeyAPDSALGLMDTYBF-UXGIYWHUSA-N
XLogP8.11
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.21
LogP ≤ 58.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-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 [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate?
The IUPAC name of [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate (CID 162834381) is [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate.
What is the SMILES notation for [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate?
The canonical SMILES for [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate is CC(=O)O[C@@H]1C[C@H](C2([C@H](C)O)CCCC2)CC#C[C@@H]2C[C@@H]3c4c(ccc(O)c4OC[C@H]3C3(CO)CCCC3)[C@@H]2C2(CCNCC2)[C@H](OC(=O)[C@@]23CCCC[C@@H]2CC2(CCCC2)C(=O)N3)C1.
What is the InChIKey of [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate?
The InChIKey is APDSALGLMDTYBF-UXGIYWHUSA-N. The full InChI is InChI=1S/C54H76N2O9/c1-34(58)52(21-9-10-22-52)37-14-11-12-36-28-41-42(51(33-57)19-7-8-20-51)32-63-47-43(60)16-15-40(45(41)47)46(36)53(24-26-55-27-25-53)44(30-39(29-37)64-35(2)59)65-49(62)54-23-4-3-13-38(54)31-50(48(61)56-54)17-5-6-18-50/h15-16,34,36-39,41-42,44,46,55,57-58,60H,3-10,13-14,17-33H2,1-2H3,(H,56,61)/t34-,36+,37+,38+,39+,41-,42+,44+,46+,54+/m0/s1.
What are the key properties of [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate?
[(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate has a molecular weight of 897.21 g/mol, XLogP of 8.11, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6R,8R,12R,14S,15R)-6-acetyloxy-19-hydroxy-8-[1-[(1S)-1-hydroxyethyl]cyclopentyl]-15-[1-(hydroxymethyl)cyclopentyl]spiro[17-oxatetracyclo[12.7.1.02,12.018,22]docosa-1(22),18,20-trien-10-yne-3,4'-piperidine]-4-yl] (4aR,8aR)-2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate is sourced from PubChem (CID 162834381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).