20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione

C85H100N2O11 — CID 163028826

IUPAC20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione
SMILESCC12CC3CC45CC6(CCCC6)CC4CC4=CC6C78CCC9CCCC9C7CC=C7C=CC(CC78)C67OC46C5C(=O)OCC64C7C(=O)C(O)C5(C6CC(Cc7ccccc7)CCC6C#CCC1(c1ccoc1CC(C(O)CO)C1CCC6C(C=CN7CNCC67)C1)OC(=O)C1OC152)C34
InChIInChI=1S/C85H100N2O11/c1-76-38-53-39-78-43-77(25-5-6-26-77)40-56(78)34-55-36-67-79-28-22-48-11-7-13-57(48)60(79)21-18-50-16-19-54(35-62(50)79)83(67)70-68(90)72(91)82(69(53)80(70)44-95-74(92)71(78)84(55,80)98-83)63-32-47(31-46-9-3-2-4-10-46)14-15-49(63)12-8-27-81(76,97-75(93)73-85(76,82)96-73)61-24-30-94-66(61)37-59(65(89)42-88)51-17-20-58-52(33-51)23-29-87-45-86-41-64(58)87/h2-4,9-10,16,18-19,23-24,29-30,36,47-49,51-54,56-60,62-65,67,69-73,86,88-89,91H,5-7,11,13-15,17,20-22,25-28,31-35,37-45H2,1H3
InChIKeySXUBOQJXOORZOA-UHFFFAOYSA-N
MW1325.74 g/mol
LogP11.68
Rot. Bonds8

About 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione

20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione (PubChem CID 163028826) has the molecular formula C85H100N2O11 and a molecular weight of 1325.74 g/mol. Its IUPAC name is 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione.

Molecular Properties

Compound Name20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione
PubChem CID163028826
Molecular FormulaC85H100N2O11
Molecular Weight1325.74 g/mol
Exact Mass1324.73
IUPAC Name20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione
SMILESCC12CC3CC45CC6(CCCC6)CC4CC4=CC6C78CCC9CCCC9C7CC=C7C=CC(CC78)C67OC46C5C(=O)OCC64C7C(=O)C(O)C5(C6CC(Cc7ccccc7)CCC6C#CCC1(c1ccoc1CC(C(O)CO)C1CCC6C(C=CN7CNCC67)C1)OC(=O)C1OC152)C34
InChIInChI=1S/C85H100N2O11/c1-76-38-53-39-78-43-77(25-5-6-26-77)40-56(78)34-55-36-67-79-28-22-48-11-7-13-57(48)60(79)21-18-50-16-19-54(35-62(50)79)83(67)70-68(90)72(91)82(69(53)80(70)44-95-74(92)71(78)84(55,80)98-83)63-32-47(31-46-9-3-2-4-10-46)14-15-49(63)12-8-27-81(76,97-75(93)73-85(76,82)96-73)61-24-30-94-66(61)37-59(65(89)42-88)51-17-20-58-52(33-51)23-29-87-45-86-41-64(58)87/h2-4,9-10,16,18-19,23-24,29-30,36,47-49,51-54,56-60,62-65,67,69-73,86,88-89,91H,5-7,11,13-15,17,20-22,25-28,31-35,37-45H2,1H3
InChIKeySXUBOQJXOORZOA-UHFFFAOYSA-N
XLogP11.68
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.74
LogP ≤ 511.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione?
The IUPAC name of 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione (CID 163028826) is 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione.
What is the SMILES notation for 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione?
The canonical SMILES for 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione is CC12CC3CC45CC6(CCCC6)CC4CC4=CC6C78CCC9CCCC9C7CC=C7C=CC(CC78)C67OC46C5C(=O)OCC64C7C(=O)C(O)C5(C6CC(Cc7ccccc7)CCC6C#CCC1(c1ccoc1CC(C(O)CO)C1CCC6C(C=CN7CNCC67)C1)OC(=O)C1OC152)C34.
What is the InChIKey of 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione?
The InChIKey is SXUBOQJXOORZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H100N2O11/c1-76-38-53-39-78-43-77(25-5-6-26-77)40-56(78)34-55-36-67-79-28-22-48-11-7-13-57(48)60(79)21-18-50-16-19-54(35-62(50)79)83(67)70-68(90)72(91)82(69(53)80(70)44-95-74(92)71(78)84(55,80)98-83)63-32-47(31-46-9-3-2-4-10-46)14-15-49(63)12-8-27-81(76,97-75(93)73-85(76,82)96-73)61-24-30-94-66(61)37-59(65(89)42-88)51-17-20-58-52(33-51)23-29-87-45-86-41-64(58)87/h2-4,9-10,16,18-19,23-24,29-30,36,47-49,51-54,56-60,62-65,67,69-73,86,88-89,91H,5-7,11,13-15,17,20-22,25-28,31-35,37-45H2,1H3.
What are the key properties of 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione?
20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione has a molecular weight of 1325.74 g/mol, XLogP of 11.68, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-27-benzyl-31-hydroxy-14-methylspiro[16,19,36,40-tetraoxaheptadecacyclo[40.13.2.112,30.01,48.02,41.04,39.06,10.010,38.014,20.015,17.015,30.024,29.033,41.034,39.045,56.049,53.034,58]octapentaconta-3,43,45-trien-22-yne-8,1'-cyclopentane]-18,32,37-trione is sourced from PubChem (CID 163028826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).