35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione — IUPAC name, SMILES, InChIKey & properties

Name: 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione

35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione (PubChem CID 162841151) has the molecular formula C72H86N2O11 and a molecular weight of 1155.48 g/mol. Its IUPAC name is 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione.

Molecular Properties

Compound Name	35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione
PubChem CID	162841151
Molecular Formula	C72H86N2O11
Molecular Weight	1155.48 g/mol
Exact Mass	1154.62
IUPAC Name	35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione
SMILES	CC12CC3CC45CCCC4CC4=CC6CCC7CCCCC7C67OC46C5C(=O)OCC64C7C(=O)C(O)C5(C6CC(Cc7ccccc7)CCC6C#CCC1(c1ccoc1CC(C(O)CO)C1CCC6C(C=CN7CNCC67)C1)OC(=O)C1OC152)C34
InChI	InChI=1S/C72H86N2O11/c1-65-33-45-34-66-23-8-13-46(66)30-48-31-47-19-17-41-11-5-6-14-51(41)70(47)59-57(77)61(78)69(58(45)67(59)37-82-63(79)60(66)71(48,67)85-70)53-28-40(27-39-9-3-2-4-10-39)15-16-42(53)12-7-24-68(65,84-64(80)62-72(65,69)83-62)52-22-26-81-56(52)32-50(55(76)36-75)43-18-20-49-44(29-43)21-25-74-38-73-35-54(49)74/h2-4,9-10,21-22,25-26,31,40-47,49-51,53-55,58-62,73,75-76,78H,5-6,8,11,13-20,23-24,27-30,32-38H2,1H3
InChIKey	FMQDGXQJJAYZHB-UHFFFAOYSA-N
XLogP	8.76
TPSA	180.53 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	8
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.48
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione?

The IUPAC name of 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione (CID 162841151) is 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione.

What is the SMILES notation for 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione?

The canonical SMILES for 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione is CC12CC3CC45CCCC4CC4=CC6CCC7CCCCC7C67OC46C5C(=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 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione?

The InChIKey is FMQDGXQJJAYZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H86N2O11/c1-65-33-45-34-66-23-8-13-46(66)30-48-31-47-19-17-41-11-5-6-14-51(41)70(47)59-57(77)61(78)69(58(45)67(59)37-82-63(79)60(66)71(48,67)85-70)53-28-40(27-39-9-3-2-4-10-39)15-16-42(53)12-7-24-68(65,84-64(80)62-72(65,69)83-62)52-22-26-81-56(52)32-50(55(76)36-75)43-18-20-49-44(29-43)21-25-74-38-73-35-54(49)74/h2-4,9-10,21-22,25-26,31,40-47,49-51,53-55,58-62,73,75-76,78H,5-6,8,11,13-20,23-24,27-30,32-38H2,1H3.

What are the key properties of 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione?

Where does this data come from?

All data for 35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione is sourced from PubChem (CID 162841151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).