[22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate

C58H82N2O11 — CID 162940259

IUPAC[22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate
SMILESCC(=O)OC1C2C=CC3CCCC34CC3CCCCC3(NC4=O)C(=O)OC2C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC(CC(C)O)C1CCC(O)CCCO)C(C1(CO)CCCC1)CO4
InChIInChI=1S/C58H82N2O11/c1-35(63)30-37-10-7-11-38-31-45-46(55(34-62)21-5-6-22-55)33-69-51-47(66)20-19-43(48(45)51)49(38)56(25-27-59-28-26-56)52-44(50(70-36(2)64)42(37)18-16-41(65)14-9-29-61)17-15-39-13-8-23-57(39)32-40-12-3-4-24-58(40,54(68)71-52)60-53(57)67/h15,17,19-20,35,37-42,44-46,49-50,52,59,61-63,65-66H,3-6,8-10,12-14,16,18,21-34H2,1-2H3,(H,60,67)
InChIKeyPOWVPPUCWNGDPF-UHFFFAOYSA-N
MW983.30 g/mol
LogP7.10
Rot. Bonds11

About [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate

[22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate (PubChem CID 162940259) has the molecular formula C58H82N2O11 and a molecular weight of 983.30 g/mol. Its IUPAC name is [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate.

Molecular Properties

Compound Name[22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate
PubChem CID162940259
Molecular FormulaC58H82N2O11
Molecular Weight983.30 g/mol
Exact Mass982.59
IUPAC Name[22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate
SMILESCC(=O)OC1C2C=CC3CCCC34CC3CCCCC3(NC4=O)C(=O)OC2C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC(CC(C)O)C1CCC(O)CCCO)C(C1(CO)CCCC1)CO4
InChIInChI=1S/C58H82N2O11/c1-35(63)30-37-10-7-11-38-31-45-46(55(34-62)21-5-6-22-55)33-69-51-47(66)20-19-43(48(45)51)49(38)56(25-27-59-28-26-56)52-44(50(70-36(2)64)42(37)18-16-41(65)14-9-29-61)17-15-39-13-8-23-57(39)32-40-12-3-4-24-58(40,54(68)71-52)60-53(57)67/h15,17,19-20,35,37-42,44-46,49-50,52,59,61-63,65-66H,3-6,8-10,12-14,16,18,21-34H2,1-2H3,(H,60,67)
InChIKeyPOWVPPUCWNGDPF-UHFFFAOYSA-N
XLogP7.10
TPSA204.11 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.30
LogP ≤ 57.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate?
The IUPAC name of [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate (CID 162940259) is [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate.
What is the SMILES notation for [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate?
The canonical SMILES for [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate is CC(=O)OC1C2C=CC3CCCC34CC3CCCCC3(NC4=O)C(=O)OC2C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC(CC(C)O)C1CCC(O)CCCO)C(C1(CO)CCCC1)CO4.
What is the InChIKey of [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate?
The InChIKey is POWVPPUCWNGDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H82N2O11/c1-35(63)30-37-10-7-11-38-31-45-46(55(34-62)21-5-6-22-55)33-69-51-47(66)20-19-43(48(45)51)49(38)56(25-27-59-28-26-56)52-44(50(70-36(2)64)42(37)18-16-41(65)14-9-29-61)17-15-39-13-8-23-57(39)32-40-12-3-4-24-58(40,54(68)71-52)60-53(57)67/h15,17,19-20,35,37-42,44-46,49-50,52,59,61-63,65-66H,3-6,8-10,12-14,16,18,21-34H2,1-2H3,(H,60,67).
What are the key properties of [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate?
[22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate has a molecular weight of 983.30 g/mol, XLogP of 7.10, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [22-(3,6-dihydroxyhexyl)-10-hydroxy-14-[1-(hydroxymethyl)cyclopentyl]-21-(2-hydroxypropyl)-2,39-dioxospiro[3,12-dioxa-38-azaoctacyclo[29.6.2.17,11.01,33.04,24.06,17.027,31.015,40]tetraconta-7(40),8,10,25-tetraen-18-yne-5,4'-piperidine]-23-yl] acetate is sourced from PubChem (CID 162940259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).