33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione

C74H92N2O11 — CID 162823615

IUPAC33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione
SMILESCC12CC=C3CC4CCC56CCC78CCCC7CCC(CC7C9CC%10(C)C(c%11ccoc%11CC(C(O)CO)C%11CCC%12C(C=CN%13CNCC%12%13)C%11)OC(=O)C%11OC%11%10C%10(C%11CCCC(Cc%12ccccc%12)C%11)C(O)C(=O)C1C1(COC(=O)C(C31O2)C475)C9%10)C86
InChIInChI=1S/C74H92N2O11/c1-66-34-51-52-31-43-13-15-44-12-7-21-68(44)24-25-69(57(43)68)23-18-46-32-47-17-22-67(2)59-56(79)61(80)72(45-11-6-10-40(29-45)28-39-8-4-3-5-9-39,58(51)70(59)37-84-64(81)60(71(46,52)69)73(47,70)87-67)74(66)63(86-74)65(82)85-62(66)49-20-27-83-55(49)33-50(54(78)36-77)41-14-16-48-42(30-41)19-26-76-38-75-35-53(48)76/h3-5,8-9,17,19-20,26-27,40-46,48,50-54,57-63,75,77-78,80H,6-7,10-16,18,21-25,28-38H2,1-2H3
InChIKeyNZVQJJCSONFWSO-UHFFFAOYSA-N
MW1185.55 g/mol
LogP10.00
Rot. Bonds9

About 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione

33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione (PubChem CID 162823615) has the molecular formula C74H92N2O11 and a molecular weight of 1185.55 g/mol. Its IUPAC name is 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione.

Molecular Properties

Compound Name33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione
PubChem CID162823615
Molecular FormulaC74H92N2O11
Molecular Weight1185.55 g/mol
Exact Mass1184.67
IUPAC Name33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione
SMILESCC12CC=C3CC4CCC56CCC78CCCC7CCC(CC7C9CC%10(C)C(c%11ccoc%11CC(C(O)CO)C%11CCC%12C(C=CN%13CNCC%12%13)C%11)OC(=O)C%11OC%11%10C%10(C%11CCCC(Cc%12ccccc%12)C%11)C(O)C(=O)C1C1(COC(=O)C(C31O2)C475)C9%10)C86
InChIInChI=1S/C74H92N2O11/c1-66-34-51-52-31-43-13-15-44-12-7-21-68(44)24-25-69(57(43)68)23-18-46-32-47-17-22-67(2)59-56(79)61(80)72(45-11-6-10-40(29-45)28-39-8-4-3-5-9-39,58(51)70(59)37-84-64(81)60(71(46,52)69)73(47,70)87-67)74(66)63(86-74)65(82)85-62(66)49-20-27-83-55(49)33-50(54(78)36-77)41-14-16-48-42(30-41)19-26-76-38-75-35-53(48)76/h3-5,8-9,17,19-20,26-27,40-46,48,50-54,57-63,75,77-78,80H,6-7,10-16,18,21-25,28-38H2,1-2H3
InChIKeyNZVQJJCSONFWSO-UHFFFAOYSA-N
XLogP10.00
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.55
LogP ≤ 510.00
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'}

Analyze 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione?
The IUPAC name of 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione (CID 162823615) is 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione.
What is the SMILES notation for 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione?
The canonical SMILES for 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione is CC12CC=C3CC4CCC56CCC78CCCC7CCC(CC7C9CC%10(C)C(c%11ccoc%11CC(C(O)CO)C%11CCC%12C(C=CN%13CNCC%12%13)C%11)OC(=O)C%11OC%11%10C%10(C%11CCCC(Cc%12ccccc%12)C%11)C(O)C(=O)C1C1(COC(=O)C(C31O2)C475)C9%10)C86.
What is the InChIKey of 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione?
The InChIKey is NZVQJJCSONFWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H92N2O11/c1-66-34-51-52-31-43-13-15-44-12-7-21-68(44)24-25-69(57(43)68)23-18-46-32-47-17-22-67(2)59-56(79)61(80)72(45-11-6-10-40(29-45)28-39-8-4-3-5-9-39,58(51)70(59)37-84-64(81)60(71(46,52)69)73(47,70)87-67)74(66)63(86-74)65(82)85-62(66)49-20-27-83-55(49)33-50(54(78)36-77)41-14-16-48-42(30-41)19-26-76-38-75-35-53(48)76/h3-5,8-9,17,19-20,26-27,40-46,48,50-54,57-63,75,77-78,80H,6-7,10-16,18,21-25,28-38H2,1-2H3.
What are the key properties of 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione?
33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione has a molecular weight of 1185.55 g/mol, XLogP of 10.00, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 33-[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-(3-benzylcyclohexyl)-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione is sourced from PubChem (CID 162823615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).