methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate

C39H46N4O11 — CID 10795494

IUPACmethyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCc1c(CC(=O)OC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5CC(=O)OC)C(C)(OC)C4(C)O)C(C)(C)C3=O
InChIInChI=1S/C39H46N4O11/c1-37(2)29-19-30-38(3,49)39(4,54-9)31(43-30)18-27-23(15-35(47)53-8)21(11-13-33(45)51-6)25(41-27)16-24-20(10-12-32(44)50-5)22(14-34(46)52-7)26(40-24)17-28(42-29)36(37)48/h16-19,40-41,49H,10-15H2,1-9H3/b24-16-,25-16-,26-17-,27-18-,28-17-,29-19-,30-19-,31-18-
InChIKeyKSTVTQHBMVXNBB-UJCVTXKHSA-N
MW746.81 g/mol
LogP3.89
Rot. Bonds11

About methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate

methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 10795494) has the molecular formula C39H46N4O11 and a molecular weight of 746.81 g/mol. Its IUPAC name is methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate
PubChem CID10795494
Molecular FormulaC39H46N4O11
Molecular Weight746.81 g/mol
Exact Mass746.32
IUPAC Namemethyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCc1c(CC(=O)OC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5CC(=O)OC)C(C)(OC)C4(C)O)C(C)(C)C3=O
InChIInChI=1S/C39H46N4O11/c1-37(2)29-19-30-38(3,49)39(4,54-9)31(43-30)18-27-23(15-35(47)53-8)21(11-13-33(45)51-6)25(41-27)16-24-20(10-12-32(44)50-5)22(14-34(46)52-7)26(40-24)17-28(42-29)36(37)48/h16-19,40-41,49H,10-15H2,1-9H3/b24-16-,25-16-,26-17-,27-18-,28-17-,29-19-,30-19-,31-18-
InChIKeyKSTVTQHBMVXNBB-UJCVTXKHSA-N
XLogP3.89
TPSA209.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.81
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate with MolForge

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Related Compounds

methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate
CID 10629137
zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate
CID 10795493
methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate
CID 177458242
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035
zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate
CID 10842837
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10508854
methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate
CID 11657888
methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate
CID 10713855
methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10699601
methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 46222717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate (CID 10795494) is methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate is COC(=O)CCc1c(CC(=O)OC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5CC(=O)OC)C(C)(OC)C4(C)O)C(C)(C)C3=O.
What is the InChIKey of methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate?
The InChIKey is KSTVTQHBMVXNBB-UJCVTXKHSA-N. The full InChI is InChI=1S/C39H46N4O11/c1-37(2)29-19-30-38(3,49)39(4,54-9)31(43-30)18-27-23(15-35(47)53-8)21(11-13-33(45)51-6)25(41-27)16-24-20(10-12-32(44)50-5)22(14-34(46)52-7)26(40-24)17-28(42-29)36(37)48/h16-19,40-41,49H,10-15H2,1-9H3/b24-16-,25-16-,26-17-,27-18-,28-17-,29-19-,30-19-,31-18-.
What are the key properties of methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate?
methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 746.81 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 10795494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).