3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid

C44H52N2O15 — CID 162926304

About 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid

3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162926304) has the molecular formula C44H52N2O15 and a molecular weight of 848.90 g/mol. Its IUPAC name is 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162926304
• Molecular Formula: C44H52N2O15
• Molecular Weight: 848.90 g/mol
• Exact Mass: 848.34
• IUPAC Name: 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid
• SMILES: CCc1cc(O)cc(C2C=COC3C(O)C(COC(=O)CC(=O)O)OC(OCC(N)CNC)C3OOc3cc4c(cc32)OCC2c3cc5c(c(CC(C)C)c3OC42)OCO5)c1
• InChI: InChI=1S/C44H52N2O15/c1-5-22-9-23(11-25(47)10-22)26-6-7-52-42-38(51)35(19-54-37(50)15-36(48)49)58-44(55-17-24(45)16-46-4)43(42)61-60-33-14-29-32(12-27(26)33)53-18-31-28-13-34-41(57-20-56-34)30(8-21(2)3)39(28)59-40(29)31/h6-7,9-14,21,24,26,31,35,38,40,42-44,46-47,51H,5,8,15-20,45H2,1-4H3,(H,48,49)
• InChIKey: DIWUTOCPMSHUOJ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 225.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.90
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid (CID 162926304) is 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid is CCc1cc(O)cc(C2C=COC3C(O)C(COC(=O)CC(=O)O)OC(OCC(N)CNC)C3OOc3cc4c(cc32)OCC2c3cc5c(c(CC(C)C)c3OC42)OCO5)c1.

What is the InChIKey of 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is DIWUTOCPMSHUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O15/c1-5-22-9-23(11-25(47)10-22)26-6-7-52-42-38(51)35(19-54-37(50)15-36(48)49)58-44(55-17-24(45)16-46-4)43(42)61-60-33-14-29-32(12-27(26)33)53-18-31-28-13-34-41(57-20-56-34)30(8-21(2)3)39(28)59-40(29)31/h6-7,9-14,21,24,26,31,35,38,40,42-44,46-47,51H,5,8,15-20,45H2,1-4H3,(H,48,49).

What are the key properties of 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid?

3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 848.90 g/mol, XLogP of 3.88, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[2-amino-3-(methylamino)propoxy]-15-(3-ethyl-5-hydroxyphenyl)-10-hydroxy-29-(2-methylpropyl)-4,5,8,12,19,25,27,31-octaoxaheptacyclo[16.14.0.03,16.06,11.021,32.022,30.024,28]dotriaconta-1(18),2,13,16,22,24(28),29-heptaen-9-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162926304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).