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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
- All
- Classifications
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- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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/s1InChIKey
BIADSXOKHZFLSN-YEUOVSOVSA-NSmiles
C1[C@@H]2[C@@]([C@@H]([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.