(1S,2R,10R,11S,14R,15S)-14-ethynyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 119285
• Molecular Formular: C23H30O3
• Molecular Mass: 354.4825
• Monoisotopic Mass: 354.21949482
• SMILES: [C@]12([C@@](C#C)(OC(=O)C)CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)C
• Canonical SMILES: C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C23H30O3/c1-5-23(26-15(2)24)13-10-20-18-7-6-16-14-17(25)8-11-21(16,3)19(18)9-12-22(20,23)4/h1,14,18-20H,6-13H2,2-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
• InChIKey: AIBWHDYZKNWYQQ-KOORYGTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-ethynyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-ethynyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• Synonyms: (8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate

Database IDs

• PubChem SID: 162107475
• PubChem CID: 11869563

CALCULATED PROPERTIES

• Acid pKa: 19.086319
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9584005
• LogD (pH = 7.4): 3.9584005
• Log P: 3.9584005
• Molar Refractivity: 101.0511 cm^3
• Polarizability: 39.672398 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds