(1S,10R,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

• ChemBase ID: 131777
• Molecular Formular: C18H22O
• Molecular Mass: 254.36668
• Monoisotopic Mass: 254.16706532
• SMILES: C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2
• InChI: InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1
• InChIKey: LGHBWDKMGOIZKH-CBZIJGRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• IUPAC Traditional name: estratrien-17-one
• Synonyms: 3-Deoxyestrone; 1,3,5(10)-雌甾三烯-17-酮; 3-脱氧雌酚酮

Database IDs

• CAS Number: 53-45-2
• PubChem SID: 162226054
• PubChem CID: 5882

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.612594
• LogD (pH = 7.4): 4.612594
• Log P: 4.612594
• Molar Refractivity: 77.1015 cm^3
• Polarizability: 30.178617 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KG7744000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter