(2S,2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-3',6'-dien-5'-one|(2S,2'R,10'R...

General Information

Structure

Molecular Formula

C₂₁H₂₈O₃

Molecular Mass

328.44522

Exact Mass

328.20384476

Charge

InChI

InChI=1S/C21H28O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h5,8,13,16-18H,3-4,6-7,9-12H2,1-2H3/t16-,17?,18?,19+,20+/m1/s1

InChIKey

AOYBIWCQSGSYJF-ZCOZCJCESA-N

Canonic Smiles

O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CCC12OCCO1)C)C

Isomeric Smiles

[C@@]12(C(=CC(=O)C=C2)CC[C@@H]2C1CC[C@]1(C2CCC21OCCO2)C)C

Calculated Properties

JChem

Acid pKa

18.862307

H Acceptors

H Donor

LogD (pH = 5.5)

4.0595894

LogD (pH = 7.4)

4.0595894

Log P

4.0595894

Molar Refractivity

94.6342

Polarizability

36.735878

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2S,2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-3',6'-dien-5'-one (2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-3',6'-dien-5'-one

IUPAC name

Synonyms

(8R,10R,13S)-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dioxolan]-3(6H)-one

Names and Identifiers

Registration numbers

PubChem CID

16394517

PubChem SID

162107476

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119286