2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one

C48H50N3O11+ — CID 162795169

IUPAC2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one
SMILESCNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)cc4c5c(c(C(=O)CN6Cc7ccccc7C6=O)c(O)c4c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@@H]1CCC[C@@H]1CC5)C=N2
InChIInChI=1S/C48H49N3O11/c1-49-18-24-10-14-34-31(16-24)33(19-50-34)36-15-13-30-37(59-2)17-32-29-12-11-25-7-5-9-27(25)39(29)41(35(53)21-51-20-26-6-3-4-8-28(26)46(51)57)43(55)40(32)44(30)62-47-48(58,23-52)45(56)42(54)38(61-47)22-60-36/h3-4,6,8,10,13-17,19,25,27,36,38,42,45,47,49,52,54,56,58H,5,7,9,11-12,18,20-23H2,1-2H3/p+1/b15-13-/t25-,27-,36-,38-,42-,45+,47-,48-/m1/s1
InChIKeyCCOCSZHKJBQOPM-UMHPLRFSSA-O
MW844.94 g/mol
LogP4.24
Rot. Bonds8

About 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one

2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one (PubChem CID 162795169) has the molecular formula C48H50N3O11+ and a molecular weight of 844.94 g/mol. Its IUPAC name is 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one
PubChem CID162795169
Molecular FormulaC48H50N3O11+
Molecular Weight844.94 g/mol
Exact Mass844.34
IUPAC Name2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one
SMILESCNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)cc4c5c(c(C(=O)CN6Cc7ccccc7C6=O)c(O)c4c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@@H]1CCC[C@@H]1CC5)C=N2
InChIInChI=1S/C48H49N3O11/c1-49-18-24-10-14-34-31(16-24)33(19-50-34)36-15-13-30-37(59-2)17-32-29-12-11-25-7-5-9-27(25)39(29)41(35(53)21-51-20-26-6-3-4-8-28(26)46(51)57)43(55)40(32)44(30)62-47-48(58,23-52)45(56)42(54)38(61-47)22-60-36/h3-4,6,8,10,13-17,19,25,27,36,38,42,45,47,49,52,54,56,58H,5,7,9,11-12,18,20-23H2,1-2H3/p+1/b15-13-/t25-,27-,36-,38-,42-,45+,47-,48-/m1/s1
InChIKeyCCOCSZHKJBQOPM-UMHPLRFSSA-O
XLogP4.24
TPSA199.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one (CID 162795169) is 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one is CNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)cc4c5c(c(C(=O)CN6Cc7ccccc7C6=O)c(O)c4c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@@H]1CCC[C@@H]1CC5)C=N2.
What is the InChIKey of 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one?
The InChIKey is CCOCSZHKJBQOPM-UMHPLRFSSA-O. The full InChI is InChI=1S/C48H49N3O11/c1-49-18-24-10-14-34-31(16-24)33(19-50-34)36-15-13-30-37(59-2)17-32-29-12-11-25-7-5-9-27(25)39(29)41(35(53)21-51-20-26-6-3-4-8-28(26)46(51)57)43(55)40(32)44(30)62-47-48(58,23-52)45(56)42(54)38(61-47)22-60-36/h3-4,6,8,10,13-17,19,25,27,36,38,42,45,47,49,52,54,56,58H,5,7,9,11-12,18,20-23H2,1-2H3/p+1/b15-13-/t25-,27-,36-,38-,42-,45+,47-,48-/m1/s1.
What are the key properties of 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one?
2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 844.94 g/mol, XLogP of 4.24, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(1R,8R,12R,20E,22S,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)indol-3-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),16,18,20-hexaen-6-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 162795169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).