2-[2-[(1R,13E,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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

C50H54N3O11+ — CID 162795051

IUPAC2-[2-[(1R,13E,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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
SMILESCOc1cc2cc(C3CCCC3)c(C(=O)CN3Cc4ccccc4C3=O)c(O)c2c2c1/C=C\[C@H](C1=C3[CH+]C(CNC4CCCC4)=CC=C3N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C50H53N3O11/c1-61-40-20-30-19-34(28-8-2-3-9-28)43(38(55)24-53-23-29-10-4-7-13-32(29)48(53)59)45(57)42(30)46-33(40)15-17-39(62-25-41-44(56)47(58)50(60,26-54)49(63-41)64-46)36-22-52-37-16-14-27(18-35(36)37)21-51-31-11-5-6-12-31/h4,7,10,13-20,22,28,31,39,41,44,47,49,51,54,56,58,60H,2-3,5-6,8-9,11-12,21,23-26H2,1H3/p+1/b17-15-/t39-,41-,44-,47+,49-,50-/m1/s1
InChIKeyDSIDNGWMJBKZBJ-VZBQEQMPSA-O
MW872.99 g/mol
LogP4.95
Rot. Bonds10

About 2-[2-[(1R,13E,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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 162795051) has the molecular formula C50H54N3O11+ and a molecular weight of 872.99 g/mol. Its IUPAC name is 2-[2-[(1R,13E,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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 CID162795051
Molecular FormulaC50H54N3O11+
Molecular Weight872.99 g/mol
Exact Mass872.38
IUPAC Name2-[2-[(1R,13E,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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
SMILESCOc1cc2cc(C3CCCC3)c(C(=O)CN3Cc4ccccc4C3=O)c(O)c2c2c1/C=C\[C@H](C1=C3[CH+]C(CNC4CCCC4)=CC=C3N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C50H53N3O11/c1-61-40-20-30-19-34(28-8-2-3-9-28)43(38(55)24-53-23-29-10-4-7-13-32(29)48(53)59)45(57)42(30)46-33(40)15-17-39(62-25-41-44(56)47(58)50(60,26-54)49(63-41)64-46)36-22-52-37-16-14-27(18-35(36)37)21-51-31-11-5-6-12-31/h4,7,10,13-20,22,28,31,39,41,44,47,49,51,54,56,58,60H,2-3,5-6,8-9,11-12,21,23-26H2,1H3/p+1/b17-15-/t39-,41-,44-,47+,49-,50-/m1/s1
InChIKeyDSIDNGWMJBKZBJ-VZBQEQMPSA-O
XLogP4.95
TPSA199.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.99
LogP ≤ 54.95
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,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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 162795051) is 2-[2-[(1R,13E,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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 COc1cc2cc(C3CCCC3)c(C(=O)CN3Cc4ccccc4C3=O)c(O)c2c2c1/C=C\[C@H](C1=C3[CH+]C(CNC4CCCC4)=CC=C3N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[2-[(1R,13E,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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 DSIDNGWMJBKZBJ-VZBQEQMPSA-O. The full InChI is InChI=1S/C50H53N3O11/c1-61-40-20-30-19-34(28-8-2-3-9-28)43(38(55)24-53-23-29-10-4-7-13-32(29)48(53)59)45(57)42(30)46-33(40)15-17-39(62-25-41-44(56)47(58)50(60,26-54)49(63-41)64-46)36-22-52-37-16-14-27(18-35(36)37)21-51-31-11-5-6-12-31/h4,7,10,13-20,22,28,31,39,41,44,47,49,51,54,56,58,60H,2-3,5-6,8-9,11-12,21,23-26H2,1H3/p+1/b17-15-/t39-,41-,44-,47+,49-,50-/m1/s1.
What are the key properties of 2-[2-[(1R,13E,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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 872.99 g/mol, XLogP of 4.95, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,13E,15R,18R,19S,20S,21R)-7-cyclopentyl-15-[5-[(cyclopentylamino)methyl]-4H-indol-4-ylium-3-yl]-5,19,20,21-tetrahydroxy-21-(hydroxymethyl)-11-methoxy-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 162795051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).