(1S,2S,5R,7S,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 176902
• Molecular Formular: C21H34O
• Molecular Mass: 302.49406
• Monoisotopic Mass: 302.26096571
• SMILES: C1[C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(/C(=C\C)/CC2)C)C)O
• Canonical SMILES: C/C=C\1/CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
• InChI: InChI=1S/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,15-19,22H,5-13H2,1-3H3/b14-4-/t15-,16+,17-,18-,19-,20+,21-/m0/s1
• InChIKey: PETCQLIYOLSRPS-NDMLHFCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7S,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: (1S,2S,5R,7S,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• Synonyms: (17Z)-17-Ethylidene-3α-hydroxy-5α-androstane; (3α,5α,17Z)-Pregn-17(20)-en-3-ol; (3α,5α,17Z)-Pregn-17(20)-en-3-ol

Database IDs

• CAS Number: 68199-34-8
• PubChem SID: 164232812
• PubChem CID: 70064354

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7605762
• LogD (pH = 7.4): 4.7605762
• Log P: 4.7605762
• Molar Refractivity: 93.1153 cm^3
• Polarizability: 36.90094 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Dimethyl Sulfoxide; Ethyl Acetate,
• Apperance: White Solid