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]-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

C58H70N2O11 — CID 163101297

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]-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]-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 163101297) has the molecular formula C58H70N2O11 and a molecular weight of 971.20 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]-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]-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: 163101297
• Molecular Formula: C58H70N2O11
• Molecular Weight: 971.20 g/mol
• Exact Mass: 970.50
• 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]-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#CC8CCCCC8C8(C(O)C(=O)C1C1(COC(=O)C5C31O2)C48)C61OC1C(=O)O7
• InChI: InChI=1S/C58H70N2O11/c1-51-18-13-35-22-34-9-6-16-53(34)25-33-24-52(2)55(39-15-20-67-42(39)23-37(41(62)27-61)31-11-12-36-32(21-31)14-19-60-29-59-26-40(36)60)17-5-8-30-7-3-4-10-38(30)56(58(52)48(69-58)50(66)70-55)44(33)54(45(51)43(63)47(56)64)28-68-49(65)46(53)57(35,54)71-51/h13-15,19-20,30-34,36-38,40-41,44-48,59,61-62,64H,3-4,6-7,9-12,16-18,21-29H2,1-2H3
• InChIKey: UPCUNGFMHLGXRP-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.20
LogP ≤ 5	5.49
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]-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]-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 163101297) 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]-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]-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]-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#CC8CCCCC8C8(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]-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 UPCUNGFMHLGXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N2O11/c1-51-18-13-35-22-34-9-6-16-53(34)25-33-24-52(2)55(39-15-20-67-42(39)23-37(41(62)27-61)31-11-12-36-32(21-31)14-19-60-29-59-26-40(36)60)17-5-8-30-7-3-4-10-38(30)56(58(52)48(69-58)50(66)70-55)44(33)54(45(51)43(63)47(56)64)28-68-49(65)46(53)57(35,54)71-51/h13-15,19-20,30-34,36-38,40-41,44-48,59,61-62,64H,3-4,6-7,9-12,16-18,21-29H2,1-2H3.

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]-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]-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 971.20 g/mol, XLogP of 5.49, 6 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]-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 163101297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).