(4aR,4bS,7S,8aS,10aS)-1,1,4a-trimethyl-7-(propan-2-yl)-tetradecahydrophenanthrene

• ChemBase ID: 125574
• Molecular Formular: C20H36
• Molecular Mass: 276.49984
• Monoisotopic Mass: 276.28170115
• SMILES: [C@@H]12[C@H](C[C@@H](C(C)C)CC1)CC[C@H]1C(C)(C)CCC[C@]21C
• Canonical SMILES: CC([C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C
• InChI: InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1
• InChIKey: STIVVCHBLMGYSL-ZYNAIFEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,4bS,7S,8aS,10aS)-1,1,4a-trimethyl-7-(propan-2-yl)-tetradecahydrophenanthrene
• IUPAC Traditional name: abietane
• Synonyms: 13α-Isopropylpodocarpane; Abietane

Database IDs

• CAS Number: 19407-12-6
• PubChem SID: 162219924
• PubChem CID: 6857485
• CHEBI ID: 35673
• Chemspider ID: 5256821
• Wikipedia Title: Abietane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5720315
• LogD (pH = 7.4): 6.5720315
• Log P: 6.5720315
• Molar Refractivity: 87.797 cm^3
• Polarizability: 35.45256 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false