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149402-51-7 molecular structure
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3-[(21S,22S)-11-ethyl-16-[1-(hexyloxy)ethyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

ChemBase ID: 125240
Molecular Formular: C39H46N4O4
Molecular Mass: 634.80694
Monoisotopic Mass: 634.35190597
SMILES and InChIs

SMILES:
O=C(O)CC[C@@H]1C2=N/C(=C\C3=N/C(=C\C4=N/C(=C\C5=NC6=C2CC(=O)C6=C5C)/C(=C4C)CC)/C(=C3C)C(OCCCCCC)C)/[C@H]1C
Canonical SMILES:
CCCCCCOC(C1=C(C)C2=N/C/1=C\C1=N/C(=C\C3=NC4=C(C5=N/C(=C\2)/[C@@H](C)[C@@H]5CCC(=O)O)CC(=O)C4=C3C)/C(=C1C)CC)C
InChI:
InChI=1S/C39H46N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26H,8-16H2,1-7H3,(H,45,46)/b28-19-,29-17-,30-17-,31-18-,32-18-,33-19-,38-27-/t21-,24?,26-/m0/s1
InChIKey:
DNCMTKWJHMOJCX-NMWXTPPCSA-N

Cite this record

CBID:125240 http://www.chembase.cn/molecule-125240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(21S,22S)-11-ethyl-16-[1-(hexyloxy)ethyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
IUPAC Traditional name
3-[(21S,22S)-11-ethyl-16-[1-(hexyloxy)ethyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
Synonyms
Photochlor
2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a
CAS Number
149402-51-7
PubChem SID
162219590
PubChem CID
5488034
71308133
Chemspider ID
4589621
Wikipedia Title
2-(1-Hexyloxyethyl)-2-devinyl_pyropheophorbide-a

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 70.68 Å3 Polar Surface Area 113.04 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 
Acid pKa 3.6543949  H Acceptors
H Donor LogD (pH = 5.5) 4.906388 
LogD (pH = 7.4) 3.3289955  Log P 5.216534 
Molar Refractivity 192.4321 cm3

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

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