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

• ChemBase ID: 157002
• Molecular Formular: C27H46
• Molecular Mass: 370.65414
• Monoisotopic Mass: 370.35995147
• SMILES: C[C@]12CCC[C@H]1CC[C@@]1(C2CCC2[C@]1(CCC1[C@@]2(CCCC1(C)C)C)C)C
• Canonical SMILES: CC1(C)CCC[C@]2(C1CC[C@@]1(C2CCC2[C@@]1(C)CC[C@H]1[C@]2(C)CCC1)C)C
• InChI: InChI=1S/C27H46/c1-23(2)14-8-16-25(4)20(23)13-18-27(6)22(25)11-10-21-24(3)15-7-9-19(24)12-17-26(21,27)5/h19-22H,7-18H2,1-6H3/t19-,20?,21?,22?,24-,25-,26+,27+/m0/s1
• InChIKey: WPKYQECPNNWDJY-BZXXLKSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,9S,14S)-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,9S,14S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane
• Synonyms: 17α(H)-22,29,30-Trisnor-A′-neogammacerane; 17α(H)-22,29,30-Trisnorhopan solution; 17α(H)-22,29,30-三去甲-A′-新伽马蜡烷; 17α(H)-22,29,30-三去甲何帕溶液

Database IDs

• CAS Number: 53584-59-1
• EC Number: 208-759-1
• PubChem SID: 162251139
• PubChem CID: 71312387

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.007896
• LogD (pH = 7.4): 8.007896
• Log P: 8.007896
• Molar Refractivity: 115.9171 cm^3
• Polarizability: 46.895805 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• 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): C27H46