(1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

• ChemBase ID: 125675
• Molecular Formular: C29H36O4
• Molecular Mass: 448.59374
• Monoisotopic Mass: 448.26135963
• SMILES: O=C(C)[C@@]12O[C@@](O[C@@H]1C[C@H]1[C@H]3[C@H](CC[C@]21C)[C@@]1(C(=CC(=O)CC1)CC3)C)(c1ccccc1)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O[C@](O1)(C)c1ccccc1)C(=O)C)C)C
• InChI: InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1
• InChIKey: AHBKIEXBQNRDNL-FVCOMRFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-17-en-16-one
• IUPAC Traditional name: algestone acetophenide
• Synonyms: Algestone acetophenide

Database IDs

• CAS Number: 24356-94-3
• PubChem SID: 162220025
• PubChem CID: 5284538
• CHEBI ID: 49327
• Chemspider ID: 4447595
• Wikipedia Title: Algestone_acetophenide

CALCULATED PROPERTIES

• Acid pKa: 17.667072
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7394176
• LogD (pH = 7.4): 5.7394176
• Log P: 5.7394176
• Molar Refractivity: 127.3722 cm^3
• Polarizability: 50.319622 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false