(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

• ChemBase ID: 119286
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: [C@@]12(C(=CC(=O)C=C2)CC[C@@H]2C1CC[C@]1(C2CCC21OCCO2)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CCC12OCCO1)C)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-dien-5'-one; (2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-dien-5'-one
• IUPAC Traditional name: (2S,2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-dien-5'-one; (2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-dien-5'-one
• 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

Database IDs

• PubChem SID: 162107476
• PubChem CID: 16394517

CALCULATED PROPERTIES

• Acid pKa: 18.862307
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0595894
• LogD (pH = 7.4): 4.0595894
• Log P: 4.0595894
• Molar Refractivity: 94.6342 cm^3
• Polarizability: 36.735878 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds