methyl (1'S,2'S,10'S,11'S,15'S)-15'-methyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-6'-ene-2'-carboxylate

• ChemBase ID: 173395
• Molecular Formular: C24H34O6
• Molecular Mass: 418.52316
• Monoisotopic Mass: 418.23553881
• SMILES: C1CC2(C=C3[C@]1([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1)(C1(CC3)OCCO1)C)C(=O)OC)OCCO2
• Canonical SMILES: COC(=O)[C@]12CCC3(C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC12OCCO1)C)OCCO3
• InChI: InChI=1S/C24H34O6/c1-21-7-5-19-17(18(21)6-8-24(21)29-13-14-30-24)4-3-16-15-22(27-11-12-28-22)9-10-23(16,19)20(25)26-2/h15,17-19H,3-14H2,1-2H3/t17-,18-,19-,21-,23+/m0/s1
• InChIKey: QIYTVWUCWBXBKS-PEQWJCPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1'S,2'S,10'S,11'S,15'S)-15'-methyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14',2''-[1,3]dioxolan]-6'-ene-2'-carboxylate
• IUPAC Traditional name: methyl (1'S,2'S,10'S,11'S,15'S)-15'-methyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14',2''-[1,3]dioxolan]-6'-ene-2'-carboxylate
• Synonyms: Methyl 3,3,17,17-Bis(ethylenedioxy)androst-5-en-19-oate

Database IDs

• PubChem SID: 164229305
• PubChem CID: 29983438

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6843567
• LogD (pH = 7.4): 3.6843567
• Log P: 3.6843567
• Molar Refractivity: 110.0357 cm^3
• Polarizability: 43.894512 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Tetrahydrofuran
• Apperance: Brown Semi-Solid