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Substance Name: Ambrein
RN: 473-03-0
UNII: 1N9JB373FJ
InChIKey: BIADSXOKHZFLSN-YEUOVSOVSA-N

Note

  • A degraded triterpene; ambrein, cholesterol and benzoic acid are major components of ambergris; from intestinal secretion of sperm blue whale (Pyseter carodon).

Molecular Formula

  • C30-H52-O

Molecular Weight

  • 428.74
 

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product
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Names and Synonyms

Name of Substance

  • Ambrein

Synonyms

  • (E)-Ambra-13,18(28)-dien-8-ol
  • Ambrein
  • BRN 3655411
  • EINECS 207-460-3
  • UNII-1N9JB373FJ

Systematic Names

  • 1-(6-(2,2-Dimethyl-6-methylenecyclohexyl)-4-methylhex-3-enyl)decahydro-2,5,5,8a-tetramethyl-2-naphthol
  • 2-Naphthalenol, 1-((3E)-6-((1S)-2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-
  • 2-Naphthalenol, 1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-, (1theta-(1alpha(E(S)),2beta,4abeta,8aalpha))-
  • 2-Naphthalenol, decahydro-1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)-2,5,5,8a-tetramethyl-, (1R-(1-alpha(E(S*)),2-beta,4a-beta,8a-alpha))-
  • Ambra-13,18(28)-dien-8-ol, (7CI)
  • Ambra-13,18(28)-dien-8-ol, (E)- (8CI)

Registry Numbers

CAS Registry Number

  • 473-03-0

FDA UNII

  • 1N9JB373FJ

System Generated Number

  • 0000473030

Structure Descriptors

InChI

1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25?,26?,29+,30-/m1/s1

InChIKey

BIADSXOKHZFLSN-YEUOVSOVSA-N

Smiles

C1[C@@H]2[C@@]([C@@H]([C@](C)(O)C1)CC\C=C(\CC[C@H]1C(CCCC1=C)(C)C)C)(CCCC2(C)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 7500mg/kg (7500mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Japanese Journal of Pharmacology. Vol. 60, Pg. 67, 1992.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 11.68 (none)   EST
Water Solubility 6.90E-07 mg/L 25 EST
Vapor Pressure 7.35E-11 mm Hg 25 EST
Henry's Law Constant 7.80E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.77E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.