(2S,3S,5S,7S,10S,11R,14S,18R)-18-hydroxy-7,11-dimethyl-6-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl 2,2-dimethylpropanoate

• ChemBase ID: 170800
• Molecular Formular: C25H36O4
• Molecular Mass: 400.55094
• Monoisotopic Mass: 400.26135963
• SMILES: C1[C@@H](CC2=C[C@@H](C3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3[C@H]2[C@@H](C1=O)C2)C)O)OC(=O)C(C)(C)C
• Canonical SMILES: O[C@H]1C=C2C[C@H](CC[C@@]2([C@@H]2C1[C@@H]1[C@@H]3C[C@@H]3C(=O)[C@]1(CC2)C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C25H36O4/c1-23(2,3)22(28)29-14-6-8-24(4)13(10-14)11-18(26)19-17(24)7-9-25(5)20(19)15-12-16(15)21(25)27/h11,14-20,26H,6-10,12H2,1-5H3/t14-,15+,16-,17-,18-,19?,20-,24-,25-/m0/s1
• InChIKey: MLROWSBVFNKEEF-UZXCHYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,5S,7S,10S,11R,14S,18R)-18-hydroxy-7,11-dimethyl-6-oxopentacyclo[8.8.0.0^2,^7.0^3,^5.0^1^1,^1^6]octadec-16-en-14-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: (2S,3S,5S,7S,10S,11R,14S,18R)-18-hydroxy-7,11-dimethyl-6-oxopentacyclo[8.8.0.0^2,^7.0^3,^5.0^1^1,^1^6]octadec-16-en-14-yl 2,2-dimethylpropanoate
• Synonyms: 7β-Hydroxy-15β,16β-methylene-3β-pivaloyloxy-5-androsten-17-one; (3β,7β,15α,16α)-3-(2,2-Dimethyl-1-oxopropoxy)-15,16-dihydro-7-hydroxy-3'H-cycloprop[15,16]androsta-5,15-dien-17-one

Database IDs

• CAS Number: 82543-09-7
• PubChem SID: 164226710
• PubChem CID: 71749138

CALCULATED PROPERTIES

• Acid pKa: 19.308592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.37122
• LogD (pH = 7.4): 4.3712206
• Log P: 4.3712206
• Molar Refractivity: 111.6712 cm^3
• Polarizability: 44.34683 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Crystalline Solid
• Melting Point: 226-232°C

DETAILS

Toronto Research Chemicals - H946725

Drospirenone intermediate.