methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate

C48H54N4O16 — CID 10011190

About methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate

methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate (PubChem CID 10011190) has the molecular formula C48H54N4O16 and a molecular weight of 982.91 g/mol. Its IUPAC name is methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate.

Molecular Properties

• Compound Name: methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate
• PubChem CID: 10011190
• Molecular Formula: C48H54N4O16
• Molecular Weight: 982.91 g/mol
• Exact Mass: 982.45
• IUPAC Name: methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate
• SMILES: C[18O][13C](=[18O])CCC1=C(C[13C](=[18O])[18O]C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C[13C](=[18O])[18O]C)c5CC[13C](=[18O])[18O]C)c(CC[13C](=[18O])[18O]C)c4C[13C](=[18O])[18O]C)C(C[13C](=[18O])[18O]C)=C3CC[13C](=[18O])[18O]C
• InChI: InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-35-27(11-15-43(55)63-3)30(18-46(58)66-6)38(51-35)23-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)24-39-31(19-47(59)67-7)26(10-14-42(54)62-2)34(50-39)21-33(25)49-37/h21-24,49-50H,9-20H2,1-8H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-/i41+1,42+1,43+1,44+1,45+1,46+1,47+1,48+1,53+2,54+2,55+2,56+2,57+2,58+2,59+2,60+2,61+2,62+2,63+2,64+2,65+2,66+2,67+2,68+2
• InChIKey: VPJVSUUBSQPKNK-YOKMCFQHSA-N
• XLogP: 4.81
• TPSA: 267.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.91
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate?

The IUPAC name of methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate (CID 10011190) is methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate.

What is the SMILES notation for methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate?

The canonical SMILES for methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate is C[18O][13C](=[18O])CCC1=C(C[13C](=[18O])[18O]C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C[13C](=[18O])[18O]C)c5CC[13C](=[18O])[18O]C)c(CC[13C](=[18O])[18O]C)c4C[13C](=[18O])[18O]C)C(C[13C](=[18O])[18O]C)=C3CC[13C](=[18O])[18O]C.

What is the InChIKey of methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate?

The InChIKey is VPJVSUUBSQPKNK-YOKMCFQHSA-N. The full InChI is InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-35-27(11-15-43(55)63-3)30(18-46(58)66-6)38(51-35)23-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)24-39-31(19-47(59)67-7)26(10-14-42(54)62-2)34(50-39)21-33(25)49-37/h21-24,49-50H,9-20H2,1-8H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-/i41+1,42+1,43+1,44+1,45+1,46+1,47+1,48+1,53+2,54+2,55+2,56+2,57+2,58+2,59+2,60+2,61+2,62+2,63+2,64+2,65+2,66+2,67+2,68+2.

What are the key properties of methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate?

methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate has a molecular weight of 982.91 g/mol, XLogP of 4.81, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate is sourced from PubChem (CID 10011190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).