15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione

C65H76N2O11 — CID 163101620

About 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione

15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione (PubChem CID 163101620) has the molecular formula C65H76N2O11 and a molecular weight of 1061.33 g/mol. Its IUPAC name is 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione.

Molecular Properties

• Compound Name: 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione
• PubChem CID: 163101620
• Molecular Formula: C65H76N2O11
• Molecular Weight: 1061.33 g/mol
• Exact Mass: 1060.54
• IUPAC Name: 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione
• SMILES: CC12CC=C3CC4CCCC45CC4CC6(C)C7(c8ccoc8CC(C(O)CO)C8CCC9C(C=CN%10CNCC9%10)C8)CC#CC8CCC(Cc9ccccc9)CC8C8(C(O)C(=O)C1C1(COC(=O)C5C31O2)C48)C61OC1C(=O)O7
• InChI: InChI=1S/C65H76N2O11/c1-58-21-16-42-27-41-11-7-19-60(41)30-40-29-59(2)62(45-18-23-74-49(45)28-44(48(69)32-68)38-14-15-43-39(26-38)17-22-67-34-66-31-47(43)67)20-6-10-37-13-12-36(24-35-8-4-3-5-9-35)25-46(37)63(65(59)55(76-65)57(73)77-62)51(40)61(52(58)50(70)54(63)71)33-75-56(72)53(60)64(42,61)78-58/h3-5,8-9,16-18,22-23,36-41,43-44,46-48,51-55,66,68-69,71H,7,11-15,19-21,24-34H2,1-2H3
• InChIKey: KVGMPKZPIOTLEA-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.33
LogP ≤ 5	6.95
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'}

Frequently Asked Questions

What is the IUPAC name of 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione?

The IUPAC name of 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione (CID 163101620) is 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione.

What is the SMILES notation for 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione?

The canonical SMILES for 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione is CC12CC=C3CC4CCCC45CC4CC6(C)C7(c8ccoc8CC(C(O)CO)C8CCC9C(C=CN%10CNCC9%10)C8)CC#CC8CCC(Cc9ccccc9)CC8C8(C(O)C(=O)C1C1(COC(=O)C5C31O2)C48)C61OC1C(=O)O7.

What is the InChIKey of 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione?

The InChIKey is KVGMPKZPIOTLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76N2O11/c1-58-21-16-42-27-41-11-7-19-60(41)30-40-29-59(2)62(45-18-23-74-49(45)28-44(48(69)32-68)38-14-15-43-39(26-38)17-22-67-34-66-31-47(43)67)20-6-10-37-13-12-36(24-35-8-4-3-5-9-35)25-46(37)63(65(59)55(76-65)57(73)77-62)51(40)61(52(58)50(70)54(63)71)33-75-56(72)53(60)64(42,61)78-58/h3-5,8-9,16-18,22-23,36-41,43-44,46-48,51-55,66,68-69,71H,7,11-15,19-21,24-34H2,1-2H3.

What are the key properties of 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione?

15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione has a molecular weight of 1061.33 g/mol, XLogP of 6.95, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione is sourced from PubChem (CID 163101620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).