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138091-43-7 molecular structure
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(3R,4S,7S,8R,11S,12R)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol

ChemBase ID: 133480
Molecular Formular: C29H31N3O
Molecular Mass: 437.57594
Monoisotopic Mass: 437.24671263
SMILES and InChIs

SMILES:
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC1=Cc2c(cn4c5ccccc5nc4n2)C[C@]31C
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cn1c(n3)nc2c1cccc2
InChI:
InChI=1S/C29H31N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,15,17,20-22,33H,9-14,16H2,2-3H3/t20-,21+,22+,27+,28+,29+/m1/s1
InChIKey:
YBCYJDNOPAFFOW-XOAARHKISA-N

Cite this record

CBID:133480 http://www.chembase.cn/molecule-133480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,7S,8R,11S,12R)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol
IUPAC Traditional name
(3R,4S,7S,8R,11S,12R)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol
Synonyms
17-β-Hydroxy-17-α-ethynyl-δ-4-androstano[3,2-b]pyrimido[1,2-a]benzimidazole
WIN 62,577
CAS Number
138091-43-7
MDL Number
MFCD00153883
PubChem SID
24278780
162227757
PubChem CID
15118529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W104 external link Add to cart Please log in.
Data Source Data ID
PubChem 15118529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.594933  H Acceptors
H Donor LogD (pH = 5.5) 4.6446667 
LogD (pH = 7.4) 4.6499066  Log P 4.649974 
Molar Refractivity 131.4559 cm3 Polarizability 51.30718 Å3
Polar Surface Area 50.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
DMSO: soluble4 mg/mL expand Show data source
ethanol: soluble1.4 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
yellow solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... TACR1(6869)rat ... Tacr1(24807) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W104 external link
Biochem/physiol Actions
Non-peptide NK1 tachykinin receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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