2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one

C46H48N3O11+ — CID 162810438

IUPAC2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one
SMILESCNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)cc4cc(C5CCCC5)c(C(=O)CN5Cc6ccccc6C5=O)c(O)c4c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](O)[C@]3(O)CO)C=N2
InChIInChI=1S/C46H47N3O11/c1-47-18-24-11-13-33-31(15-24)32(19-48-33)35-14-12-29-36(57-2)17-27-16-30(25-7-3-4-8-25)39(34(51)21-49-20-26-9-5-6-10-28(26)44(49)55)41(53)38(27)42(29)60-45-46(56,23-50)43(54)40(52)37(59-45)22-58-35/h5-6,9-17,19,25,35,37,40,43,45,47,50,52,54,56H,3-4,7-8,18,20-23H2,1-2H3/p+1/b14-12-/t35-,37-,40-,43+,45-,46-/m1/s1
InChIKeyYWQPTPALTRCJJP-UGJHUFJZSA-O
MW818.90 g/mol
LogP4.07
Rot. Bonds9

About 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one

2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one (PubChem CID 162810438) has the molecular formula C46H48N3O11+ and a molecular weight of 818.90 g/mol. Its IUPAC name is 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one
PubChem CID162810438
Molecular FormulaC46H48N3O11+
Molecular Weight818.90 g/mol
Exact Mass818.33
IUPAC Name2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one
SMILESCNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)cc4cc(C5CCCC5)c(C(=O)CN5Cc6ccccc6C5=O)c(O)c4c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](O)[C@]3(O)CO)C=N2
InChIInChI=1S/C46H47N3O11/c1-47-18-24-11-13-33-31(15-24)32(19-48-33)35-14-12-29-36(57-2)17-27-16-30(25-7-3-4-8-25)39(34(51)21-49-20-26-9-5-6-10-28(26)44(49)55)41(53)38(27)42(29)60-45-46(56,23-50)43(54)40(52)37(59-45)22-58-35/h5-6,9-17,19,25,35,37,40,43,45,47,50,52,54,56H,3-4,7-8,18,20-23H2,1-2H3/p+1/b14-12-/t35-,37-,40-,43+,45-,46-/m1/s1
InChIKeyYWQPTPALTRCJJP-UGJHUFJZSA-O
XLogP4.07
TPSA199.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.90
LogP ≤ 54.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one (CID 162810438) is 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one is CNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)cc4cc(C5CCCC5)c(C(=O)CN5Cc6ccccc6C5=O)c(O)c4c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](O)[C@]3(O)CO)C=N2.
What is the InChIKey of 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one?
The InChIKey is YWQPTPALTRCJJP-UGJHUFJZSA-O. The full InChI is InChI=1S/C46H47N3O11/c1-47-18-24-11-13-33-31(15-24)32(19-48-33)35-14-12-29-36(57-2)17-27-16-30(25-7-3-4-8-25)39(34(51)21-49-20-26-9-5-6-10-28(26)44(49)55)41(53)38(27)42(29)60-45-46(56,23-50)43(54)40(52)37(59-45)22-58-35/h5-6,9-17,19,25,35,37,40,43,45,47,50,52,54,56H,3-4,7-8,18,20-23H2,1-2H3/p+1/b14-12-/t35-,37-,40-,43+,45-,46-/m1/s1.
What are the key properties of 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one?
2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one has a molecular weight of 818.90 g/mol, XLogP of 4.07, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,13E,15S,18R,19S,20S,21R)-7-cyclopentyl-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-15-[5-(methylaminomethyl)indol-3-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]-3H-isoindol-1-one is sourced from PubChem (CID 162810438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).