2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one

C52H61N4O12+ — CID 162795052

IUPAC2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one
SMILESCNCc1cccc2c1CN(CC(=O)c1c(C3CCCC3)cc3cc(OC)c4c(c3c1O)OC1OC(COC(C3=C5[CH+]C(CNCCCCOC)=CC=C5N=C3)C=C4)C(O)C(O)C1(O)CO)C2=O
InChIInChI=1S/C52H60N4O12/c1-53-23-31-11-8-12-33-38(31)25-56(50(33)62)26-40(58)45-35(30-9-4-5-10-30)20-32-21-42(65-3)34-14-16-41(37-24-55-39-15-13-29(19-36(37)39)22-54-17-6-7-18-64-2)66-27-43-46(59)49(61)52(63,28-57)51(67-43)68-48(34)44(32)47(45)60/h8,11-16,19-21,24,30,41,43,46,49,51,53-54,57,59,61,63H,4-7,9-10,17-18,22-23,25-28H2,1-3H3/p+1
InChIKeyBFEICUWAMQJZGS-UHFFFAOYSA-O
MW934.08 g/mol
LogP4.16
Rot. Bonds16

About 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one

2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one (PubChem CID 162795052) has the molecular formula C52H61N4O12+ and a molecular weight of 934.08 g/mol. Its IUPAC name is 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one
PubChem CID162795052
Molecular FormulaC52H61N4O12+
Molecular Weight934.08 g/mol
Exact Mass933.43
IUPAC Name2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one
SMILESCNCc1cccc2c1CN(CC(=O)c1c(C3CCCC3)cc3cc(OC)c4c(c3c1O)OC1OC(COC(C3=C5[CH+]C(CNCCCCOC)=CC=C5N=C3)C=C4)C(O)C(O)C1(O)CO)C2=O
InChIInChI=1S/C52H60N4O12/c1-53-23-31-11-8-12-33-38(31)25-56(50(33)62)26-40(58)45-35(30-9-4-5-10-30)20-32-21-42(65-3)34-14-16-41(37-24-55-39-15-13-29(19-36(37)39)22-54-17-6-7-18-64-2)66-27-43-46(59)49(61)52(63,28-57)51(67-43)68-48(34)44(32)47(45)60/h8,11-16,19-21,24,30,41,43,46,49,51,53-54,57,59,61,63H,4-7,9-10,17-18,22-23,25-28H2,1-3H3/p+1
InChIKeyBFEICUWAMQJZGS-UHFFFAOYSA-O
XLogP4.16
TPSA221.10 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.08
LogP ≤ 54.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one (CID 162795052) is 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one is CNCc1cccc2c1CN(CC(=O)c1c(C3CCCC3)cc3cc(OC)c4c(c3c1O)OC1OC(COC(C3=C5[CH+]C(CNCCCCOC)=CC=C5N=C3)C=C4)C(O)C(O)C1(O)CO)C2=O.
What is the InChIKey of 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one?
The InChIKey is BFEICUWAMQJZGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H60N4O12/c1-53-23-31-11-8-12-33-38(31)25-56(50(33)62)26-40(58)45-35(30-9-4-5-10-30)20-32-21-42(65-3)34-14-16-41(37-24-55-39-15-13-29(19-36(37)39)22-54-17-6-7-18-64-2)66-27-43-46(59)49(61)52(63,28-57)51(67-43)68-48(34)44(32)47(45)60/h8,11-16,19-21,24,30,41,43,46,49,51,53-54,57,59,61,63H,4-7,9-10,17-18,22-23,25-28H2,1-3H3/p+1.
What are the key properties of 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one?
2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one has a molecular weight of 934.08 g/mol, XLogP of 4.16, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-2,16,22-trioxatetracyclo[16.3.1.03,12.04,9]docosa-3(12),4,6,8,10,13-hexaen-6-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one is sourced from PubChem (CID 162795052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).