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methyl (1R,15S,17R,18R,19S,20S)-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate
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ChemBase ID:
130445
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Molecular Formular:
C33H40N2O9
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Molecular Mass:
608.6787
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Monoisotopic Mass:
608.27338087
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SMILES and InChIs
SMILES:
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c1c4cc(cc1)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC
Canonical SMILES:
COc1ccc2c(c1)c1CCN3[C@@H](c1[nH]2)C[C@H]1[C@@H](C3)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC
InChI:
InChI=1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,21+,24-,27-,28+,31+/m1/s1
InChIKey:
ULBNWNUHGJLQHO-VKMIBBQISA-N
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Cite this record
CBID:130445 http://www.chembase.cn/molecule-130445.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1R,15S,17R,18R,19S,20S)-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate
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IUPAC Traditional name
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Synonyms
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PubChem SID
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PubChem CID
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ATC CODE
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Unique Ingredient Identifier
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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16.650627
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H Acceptors
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8
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H Donor
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1
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LogD (pH = 5.5)
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1.482629
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LogD (pH = 7.4)
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3.1430027
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Log P
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3.531496
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Molar Refractivity
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161.4185 cm3
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Polarizability
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64.29897 Å3
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Polar Surface Area
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117.78 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent