(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-[3-hydroxy(1,2,3-13C3)propyl]-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol

• ChemBase ID: 171218
• Molecular Formular: C24H38O4
• Molecular Mass: 393.53408451
• Monoisotopic Mass: 393.28707421
• SMILES: C1C[C@@H](C[C@@]2([C@]1([C@@H]1[C@@H]([C@@H]3[C@H]2C3)[C@H]2[C@](CC1)([C@]([C@@H]1[C@H]2C1)(O)[13CH2][13CH2][13CH2]O)C)C)O)O
• Canonical SMILES: O[13CH2][13CH2][13CH2][C@]1(O)[C@H]2C[C@H]2[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H]2C[C@H]2[C@]2([C@]1(C)CC[C@@H](C2)O)O
• InChI: InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1/i3+1,6+1,9+1
• InChIKey: ZDMZCRYKODGNBZ-RVANAULZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-[3-hydroxy(1,2,3-^1^3C₃)propyl]-10,14-dimethylhexacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9.0^1^6,^1^8]nonadecane-5,7,15-triol
• IUPAC Traditional name: (1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-[3-hydroxy(1,2,3-^1^3C₃)propyl]-10,14-dimethylhexacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9.0^1^6,^1^8]nonadecane-5,7,15-triol
• Synonyms: (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-Octadecahydro-17-(3-hydroxypropyl-13C3)-10,13-dimethyl-5H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-3,5,17-triol; 17-(3-Hydroxypropyl-13C3)-6β,7β:15β,16β-dimethyleneandrostane-3β,5β,17β-triol

Database IDs

• CAS Number: 1264137-83-8
• PubChem SID: 164227128
• PubChem CID: 71749304

CALCULATED PROPERTIES

• Acid pKa: 13.805282
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.2700468
• LogD (pH = 7.4): 1.2700467
• Log P: 1.2700468
• Molar Refractivity: 107.0416 cm^3
• Polarizability: 43.04389 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 95-108°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H952582

Intermediate for the preparation of Drospirenone.