2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione

C48H49N3O8 — CID 90137568

About 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione

2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione (PubChem CID 90137568) has the molecular formula C48H49N3O8 and a molecular weight of 795.93 g/mol. Its IUPAC name is 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione
• PubChem CID: 90137568
• Molecular Formula: C48H49N3O8
• Molecular Weight: 795.93 g/mol
• Exact Mass: 795.35
• IUPAC Name: 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione
• SMILES: COc1cc2c3cc1Oc1c(OC)c(CO)cc4c1[C@@H](Cc1ccc(OCCCN5C(=O)c6ccccc6C5=O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4
• InChI: InChI=1S/C48H49N3O8/c1-49-19-16-31-26-41(55-3)43-27-37(31)38(49)22-29-10-13-34(14-11-29)58-42-24-30(23-39-44-32(17-20-50(39)2)25-33(28-52)45(56-4)46(44)59-43)12-15-40(42)57-21-7-18-51-47(53)35-8-5-6-9-36(35)48(51)54/h5-6,8-15,24-27,38-39,52H,7,16-23,28H2,1-4H3/t38?,39-/m1/s1
• InChIKey: INIVJCKPUUUITI-KLMICZSBSA-N
• XLogP: 7.70
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.93
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione (CID 90137568) is 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione is COc1cc2c3cc1Oc1c(OC)c(CO)cc4c1[C@@H](Cc1ccc(OCCCN5C(=O)c6ccccc6C5=O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4.

What is the InChIKey of 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione?

The InChIKey is INIVJCKPUUUITI-KLMICZSBSA-N. The full InChI is InChI=1S/C48H49N3O8/c1-49-19-16-31-26-41(55-3)43-27-37(31)38(49)22-29-10-13-34(14-11-29)58-42-24-30(23-39-44-32(17-20-50(39)2)25-33(28-52)45(56-4)46(44)59-43)12-15-40(42)57-21-7-18-51-47(53)35-8-5-6-9-36(35)48(51)54/h5-6,8-15,24-27,38-39,52H,7,16-23,28H2,1-4H3/t38?,39-/m1/s1.

What are the key properties of 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione?

2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione has a molecular weight of 795.93 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 90137568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).