(1R,2R,5S,6R,9S,10R,13R,14S,19S)-6-ethyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosane

• ChemBase ID: 157001
• Molecular Formular: C29H50
• Molecular Mass: 398.7073
• Monoisotopic Mass: 398.3912516
• SMILES: CC[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CCCC1(C)C)C)C)C)C
• Canonical SMILES: CC[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C
• InChI: InChI=1S/C29H50/c1-8-20-12-17-26(4)21(20)13-18-28(6)23(26)10-11-24-27(5)16-9-15-25(2,3)22(27)14-19-29(24,28)7/h20-24H,8-19H2,1-7H3/t20-,21+,22+,23-,24-,26+,27+,28-,29-/m1/s1
• InChIKey: XKJROQIFLGXWEY-LMDOITEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,6R,9S,10R,13R,14S,19S)-6-ethyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane
• IUPAC Traditional name: (1R,2R,5S,6R,9S,10R,13R,14S,19S)-6-ethyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane
• Synonyms: 21α(H)-30-nor-A′-neogammacerane; 17β(H),21α(H)-30-Norhopane solution; 21α(H)-30-去甲-A′-新伽马蜡烷; 17β(H),21α(H)-30-降藿烷溶液

Database IDs

• CAS Number: 3258-87-5
• EC Number: 208-759-1
• MDL Number: MFCD00216317
• PubChem SID: 162251138; 24889003
• PubChem CID: 14283210

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.739484
• LogD (pH = 7.4): 8.739484
• Log P: 8.739484
• Molar Refractivity: 125.0667 cm^3
• Polarizability: 50.589413 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• 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: 0.1 mg/mL in isooctane
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C29H50