(1R,2S,4S,8S,9R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-7-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicos-5-en-8-yl acetate

• ChemBase ID: 147516
• Molecular Formular: C29H44O6
• Molecular Mass: 488.65606
• Monoisotopic Mass: 488.31378913
• SMILES: CC(=O)O[C@H]1C[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@H]([C@@]2([C@@H]2C1=CO[C@H]2OC(=O)C)C)O)(CCCC4(C)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2[C@]([C@@H]3C1=CO[C@H]3OC(=O)C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C29H44O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-25,32H,8-14H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,27-,28+,29+/m0/s1
• InChIKey: VYIQDOVNWPEWRJ-JVQIYTTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S,8S,9R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-7-oxapentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-en-8-yl acetate
• IUPAC Traditional name: (1R,2S,4S,8S,9R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-7-oxapentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-en-8-yl acetate
• Synonyms: Heteronemin

Database IDs

• CAS Number: 62008-04-2
• PubChem SID: 162241704
• PubChem CID: 21589810

CALCULATED PROPERTIES

• Acid pKa: 14.663679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.003682
• LogD (pH = 7.4): 4.0036817
• Log P: 4.003682
• Molar Refractivity: 131.1591 cm^3
• Polarizability: 53.111652 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C29H44O6