4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one

C50H53N4O11+ — CID 162815605

About 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one

4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one (PubChem CID 162815605) has the molecular formula C50H53N4O11+ and a molecular weight of 885.99 g/mol. Its IUPAC name is 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one
• PubChem CID: 162815605
• Molecular Formula: C50H53N4O11+
• Molecular Weight: 885.99 g/mol
• Exact Mass: 885.37
• IUPAC Name: 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one
• SMILES: CNCC1=CC=C2N=CC(C3C=Cc4c(OC)cc5c6c(c(C(=O)CN7Cc8c(CNC)cccc8C7=O)c(O)c5c4OC4OC(CO3)C(O)C(O)C4(O)CO)C3CCCC3C=C6)=C2[CH+]1
• InChI: InChI=1S/C50H52N4O11/c1-51-18-25-10-14-36-32(16-25)34(20-53-36)38-15-13-31-39(62-3)17-33-29-12-11-26-6-4-8-28(26)41(29)43(37(56)22-54-21-35-27(19-52-2)7-5-9-30(35)48(54)60)45(58)42(33)46(31)65-49-50(61,24-55)47(59)44(57)40(64-49)23-63-38/h5,7,9-17,20,26,28,38,40,44,47,49,51-52,55,57,59,61H,4,6,8,18-19,21-24H2,1-3H3/p+1
• InChIKey: XLQVGXBQYMZEMW-UHFFFAOYSA-O
• XLogP: 3.61
• TPSA: 211.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.99
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one?

The IUPAC name of 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one (CID 162815605) is 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one.

What is the SMILES notation for 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one?

The canonical SMILES for 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one is CNCC1=CC=C2N=CC(C3C=Cc4c(OC)cc5c6c(c(C(=O)CN7Cc8c(CNC)cccc8C7=O)c(O)c5c4OC4OC(CO3)C(O)C(O)C4(O)CO)C3CCCC3C=C6)=C2[CH+]1.

What is the InChIKey of 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one?

The InChIKey is XLQVGXBQYMZEMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H52N4O11/c1-51-18-25-10-14-36-32(16-25)34(20-53-36)38-15-13-31-39(62-3)17-33-29-12-11-26-6-4-8-28(26)41(29)43(37(56)22-54-21-35-27(19-52-2)7-5-9-30(35)48(54)60)45(58)42(33)46(31)65-49-50(61,24-55)47(59)44(57)40(64-49)23-63-38/h5,7,9-17,20,26,28,38,40,44,47,49,51-52,55,57,59,61H,4,6,8,18-19,21-24H2,1-3H3/p+1.

What are the key properties of 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one?

4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 885.99 g/mol, XLogP of 3.61, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 162815605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).