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162224724 molecular structure
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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

ChemBase ID: 130445
Molecular Formular: C33H40N2O9
Molecular Mass: 608.6787
Monoisotopic Mass: 608.27338087
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

Cite this record

CBID:130445 http://www.chembase.cn/molecule-130445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
methoserpidine
Synonyms
Methoserpidine
PubChem SID
162224724
PubChem CID
71798
ATC CODE
C02AA06
Unique Ingredient Identifier
8F8C1JQH53
Wikipedia Title
Methoserpidine

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.650627  H Acceptors
H Donor LogD (pH = 5.5) 1.482629 
LogD (pH = 7.4) 3.1430027  Log P 3.531496 
Molar Refractivity 161.4185 cm3 Polarizability 64.29897 Å3
Polar Surface Area 117.78 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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