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50588-22-2 molecular structure
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(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl acetate

ChemBase ID: 293615
Molecular Formular: C21H30O4
Molecular Mass: 346.4605
Monoisotopic Mass: 346.21440944
SMILES and InChIs

SMILES:
[C@@H]12C[C@H]3O[C@@]3(OC(=O)C)[C@@]1(C)CC[C@H]1[C@H]2CC[C@H]2C[C@@H]3O[C@@H]3C[C@]12C
Canonical SMILES:
CC(=O)O[C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC[C@@H]1[C@]2(C)C[C@H]2O[C@H]2C1
InChI:
InChI=1S/C21H30O4/c1-11(22)24-21-18(25-21)9-15-13-5-4-12-8-16-17(23-16)10-19(12,2)14(13)6-7-20(15,21)3/h12-18H,4-10H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-,21+/m0/s1
InChIKey:
AEFVYXKODUCZPV-YMXFGFFISA-N

Cite this record

CBID:293615 http://www.chembase.cn/molecule-293615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl acetate
IUPAC Traditional name
(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl acetate
Synonyms
2a,3a,16a,17a-Diepoxy-17b-acetoxy-5a-androstane
CAS Number
50588-22-2
PubChem SID
180679146
PubChem CID
11876068

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD33847 Please log in.
Data Source Data ID
PubChem 11876068 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6287982  LogD (pH = 7.4) 3.6287982 
Log P 3.6287982  Molar Refractivity 90.9528 cm3
Polarizability 37.200226 Å3 Polar Surface Area 51.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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