(1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-5-one

• ChemBase ID: 102761
• Molecular Formular: C29H46O
• Molecular Mass: 410.67494
• Monoisotopic Mass: 410.35486609
• SMILES: O=C1C=C2[C@]([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC2)[C@@H](/C=C/[C@@H](CC)C(C)C)C)C)(C)CC1
• Canonical SMILES: CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: MKGZDUKUQPPHFM-LPJPOILFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-5-one; (1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-5-one; (1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 4,22-Cholestadien-24-ethyl-3-one; STIGMASTADIENONE; Stigmasta-4,22-dien-3-one; 24-Ethyl-4,22E-cholestadien-3-one; 4,22-Stigmastadien-3-one; Stigmastadienone

Database IDs

• CAS Number: 55722-32-2; 20817-72-5
• PubChem SID: 162088748
• PubChem CID: 6442194

CALCULATED PROPERTIES

• Acid pKa: 19.087824
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.049801
• LogD (pH = 7.4): 8.049801
• Log P: 8.049801
• Molar Refractivity: 129.8313 cm^3
• Polarizability: 50.885418 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02102966

Crystalline
Purity: ~95%