(1R,2R,4S,5R,7R,11R,15S)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-ene-8,14-dione

• ChemBase ID: 129332
• Molecular Formular: C19H26O5
• Molecular Mass: 334.40674
• Monoisotopic Mass: 334.17802393
• SMILES: O[C@@H]1[C@H](O)C[C@H]2C(=O)C=C3[C@H](CC[C@@]4(C)[C@@]3(O)CCC4=O)[C@@]2(C)C1
• Canonical SMILES: O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1=O)C
• InChI: InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1
• InChIKey: OMQCWEJQYPUGJG-DTDIXVHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5R,7R,11R,15S)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-ene-8,14-dione
• IUPAC Traditional name: rubrosterone
• Synonyms: 2,3,14-Trihydroxyandrost-7-ene-6,17-dione; Rubrosterone

Database IDs

• CAS Number: 19466-41-2
• PubChem SID: 162223626
• PubChem CID: 12315102
• Wikipedia Title: Rubrosterone

CALCULATED PROPERTIES

• Acid pKa: 13.415968
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.71990377
• LogD (pH = 7.4): 0.71990335
• Log P: 0.71990377
• Molar Refractivity: 88.0385 cm^3
• Polarizability: 34.616066 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true