(1R,2R,9R,10S,13R,14S,19S)-6-[(2R)-butan-2-yl]-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicos-5-ene

• ChemBase ID: 157032
• Molecular Formular: C31H52
• Molecular Mass: 424.74458
• Monoisotopic Mass: 424.40690166
• SMILES: CC[C@@H](C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@]3(CC[C@@H]2[C@@]1(CCCC2(C)C)C)C)C
• Canonical SMILES: CC[C@H](C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C
• InChI: InChI=1S/C31H52/c1-9-21(2)22-13-18-28(5)23(22)14-19-30(7)25(28)11-12-26-29(6)17-10-16-27(3,4)24(29)15-20-31(26,30)8/h21,24-26H,9-20H2,1-8H3/t21-,24+,25-,26-,28+,29+,30-,31-/m1/s1
• InChIKey: YURIAGLGTNUPAE-PGVSLFDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,9R,10S,13R,14S,19S)-6-[(2R)-butan-2-yl]-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-ene
• IUPAC Traditional name: (1R,2R,9R,10S,13R,14S,19S)-6-[(2R)-butan-2-yl]-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-ene
• Synonyms: (22R)-22-Ethyl-A′-neo-30-norgammacer-17(21)-ene; (22R)-30-Homohop-17(21)ene solution; (22R)-30-升藿-17(21)烯 溶液

Database IDs

• CAS Number: 80923-99-5
• EC Number: 208-759-1
• MDL Number: MFCD02683726
• PubChem SID: 162251169; 24865742
• PubChem CID: 16212656

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.021834
• LogD (pH = 7.4): 9.021834
• Log P: 9.021834
• Molar Refractivity: 134.7997 cm^3
• Polarizability: 54.050827 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 10.4 °F; -12 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC/MS)
• Concentration: 0.05 mg/mL in isooctane
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C31H52