(1S,2R,7R,8S,11R,14R,15R)-8-chloro-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate

• ChemBase ID: 158991
• Molecular Formular: C30H47ClO3
• Molecular Mass: 491.14538
• Monoisotopic Mass: 490.32137304
• SMILES: C1C(C[C@]2([C@](C1)([C@@H]1C(=C[C@@H]2Cl)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C)O)OC(=O)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@@](C1)(O)[C@@H](Cl)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
• InChI: InChI=1S/C30H47ClO3/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-16-27(31)30(33)17-22(34-21(5)32)12-15-29(30,7)26(23)13-14-28(24,25)6/h8-9,16,18-20,22,24-27,33H,10-15,17H2,1-7H3/b9-8+/t19-,20+,22?,24+,25-,26-,27-,28+,29+,30-/m0/s1
• InChIKey: JIXRSUPPSOBQSS-GGWYZLCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,7R,8S,11R,14R,15R)-8-chloro-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-yl acetate
• IUPAC Traditional name: (1S,2R,7R,8S,11R,14R,15R)-8-chloro-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-yl acetate
• Synonyms: (3β,5α,6α,22E)-6-Chloro-ergosta-7,22-diene-3,5-diol 3-Acetate; 3β-Acetoxy-6α-chloroergosta-7,22-dien-5α-ol

Database IDs

• CAS Number: 58261-88-4
• PubChem SID: 162253126
• PubChem CID: 46779914

CALCULATED PROPERTIES

• Acid pKa: 13.331895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.682614
• LogD (pH = 7.4): 6.6826134
• Log P: 6.682614
• Molar Refractivity: 141.1762 cm^3
• Polarizability: 55.7859 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate