(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl acetate

• ChemBase ID: 293615
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: [C@@H]12C[C@H]3O[C@@]3(OC(=O)C)[C@@]1(C)CC[C@H]1[C@H]2CC[C@H]2C[C@@H]3O[C@@H]3C[C@]12C
• Canonical SMILES: CC(=O)O[C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC[C@@H]1[C@]2(C)C[C@H]2O[C@H]2C1
• InChI: InChI=1S/C21H30O4/c1-11(22)24-21-18(25-21)9-15-13-5-4-12-8-16-17(23-16)10-19(12,2)14(13)6-7-20(15,21)3/h12-18H,4-10H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-,21+/m0/s1
• InChIKey: AEFVYXKODUCZPV-YMXFGFFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.0^2,^8.0^4,^6.0^1^2,^1^7.0^1^4,^1^6]nonadecan-16-yl acetate
• IUPAC Traditional name: (1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.0^2,^8.0^4,^6.0^1^2,^1^7.0^1^4,^1^6]nonadecan-16-yl acetate
• Synonyms: 2a,3a,16a,17a-Diepoxy-17b-acetoxy-5a-androstane

Database IDs

• CAS Number: 50588-22-2
• PubChem SID: 180679146
• PubChem CID: 11876068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6287982
• LogD (pH = 7.4): 3.6287982
• Log P: 3.6287982
• Molar Refractivity: 90.9528 cm^3
• Polarizability: 37.200226 Å^3
• Polar Surface Area: 51.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%