(1S,2R,5S,7R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methyl(3,4-2H2)heptan-2-yl]-2,15-dimethyl(7,8-2H2)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 135544
• Molecular Formular: C29H52O
• Molecular Mass: 416.72258
• Monoisotopic Mass: 416.40181628
• SMILES: C1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]2([C@@H]1C[C@H](CC2)O)C)C)[C@H](C)CC[C@@H](CC)C(C)C
• Canonical SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C
• InChI: InChI=1S/C29H52O/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/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: LGJMUZUPVCAVPU-KZXGMYDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methyl(3,4-^2H₂)heptan-2-yl]-2,15-dimethyl(7,8-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: (1S,2R,5S,7R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methyl(3,4-^2H₂)heptan-2-yl]-2,15-dimethyl(7,8-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• Synonyms: Sitostanol-5,6,22,23-d4; 谷甾烷醇-5,6,22,23-d4

Database IDs

• CAS Number: 150044-25-0
• MDL Number: MFCD09842729
• PubChem SID: 162229818
• PubChem CID: 71309302

CALCULATED PROPERTIES

• Polarizability: 51.905144 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 18.296396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.250056
• LogD (pH = 7.4): 8.250056
• Log P: 8.250056
• Molar Refractivity: 128.9161 cm^3

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 420.67 by atom % calculation
• Empirical Formula (Hill Notation): C29D4H48O

DETAILS

Sigma Aldrich - 680028

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.