(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane

• ChemBase ID: 127720
• Molecular Formular: C30H52
• Molecular Mass: 412.73388
• Monoisotopic Mass: 412.40690166
• SMILES: [C@H]12[C@]([C@@H]3[C@@]([C@]4([C@@H]([C@]5(C)[C@@H](CC4)C(C)(C)CCC5)CC3)C)(C)CC1)(C)CC[C@@H]2C(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)C
• InChI: InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
• InChIKey: ZRLNBWWGLOPJIC-PYQRSULMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane
• IUPAC Traditional name: hopane
• Synonyms: A′-Neogammacerane; 17β(H),21β(H)-Hopane solution; A'-Neogammacerane; Hopane; 17β(H),21β(H)-藿烷 溶液

Database IDs

• CAS Number: 471-62-5
• EC Number: 208-759-1
• MDL Number: MFCD00216315
• PubChem SID: 162222038
• PubChem CID: 10115
• Chemspider ID: 9711
• Wikipedia Title: Hopane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.026504
• LogD (pH = 7.4): 9.026504
• Log P: 9.026504
• Molar Refractivity: 129.6153 cm^3
• Polarizability: 52.43624 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

• Concentration: 0.1 mg/mL in isooctane
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H52