(1R,2S,4R,5S,10S,11S,14S,15S,16S,18S,19S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,2'-oxolane]-7-yloxidanesulfonic acid

• ChemBase ID: 167563
• Molecular Formular: C24H34O6S
• Molecular Mass: 450.58816
• Monoisotopic Mass: 450.20760981
• SMILES: C1C(C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H]3[C@H]2C3)[C@H]2[C@](CC1)([C@@]1([C@@H]3[C@H]2C3)CCC(=O)O1)C)C)OS(=O)(=O)O
• Canonical SMILES: O=C1CC[C@]2(O1)[C@H]1C[C@H]1[C@@H]1[C@]2(C)CC[C@H]2[C@H]1[C@H]1C[C@H]1[C@H]1[C@]2(C)CCC(C1)OS(=O)(=O)O
• InChI: InChI=1S/C24H34O6S/c1-22-6-3-12(30-31(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16+,17+,18+,20-,21+,22-,23+,24+/m1/s1
• InChIKey: KQESAGAIEQFHRL-YHLRZBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,5S,10S,11S,14S,15S,16S,18S,19S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9.0^1^6,^1^8]nonadecane-15,2'-oxolane]-7-yloxidanesulfonic acid
• IUPAC Traditional name: (1R,2S,4R,5S,10S,11S,14S,15S,16S,18S,19S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9.0^1^6,^1^8]nonadecane-15,2'-oxolane]-7-yloxidanesulfonic acid
• Synonyms: 4,5-Dihydro Drospirenone 3-Sulfate(α/β-Mixture)

Database IDs

• PubChem SID: 162261696
• PubChem CID: 71316151

CALCULATED PROPERTIES

• Acid pKa: -1.3637755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88369596
• LogD (pH = 7.4): 0.8836821
• Log P: 3.2600806
• Molar Refractivity: 111.8704 cm^3
• Polarizability: 45.982307 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D448880

Drospirenone derivative.