(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-13-yl butanoate

• ChemBase ID: 131640
• Molecular Formular: C24H34O7
• Molecular Mass: 434.52256
• Monoisotopic Mass: 434.23045343
• SMILES: CCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]1C=C(C[C@]3([C@H]([C@]1([C@@H]([C@H]2O)C)O)C=C(C3=O)C)O)CO
• Canonical SMILES: CCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O
• InChI: InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18?,20-,22-,23-,24-/m1/s1
• InChIKey: FZXHDWWEDNRATG-JGAOZPCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-13-yl butanoate
• IUPAC Traditional name: phorbol 13-butanoate
• Synonyms: Phorbol 13-butyrate

Database IDs

• CAS Number: 100929-94-0
• PubChem SID: 162225917
• PubChem CID: 439882

CALCULATED PROPERTIES

• Acid pKa: 12.535877
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.80534714
• LogD (pH = 7.4): 0.805344
• Log P: 0.8053472
• Molar Refractivity: 114.1568 cm^3
• Polarizability: 44.91252 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 26/27/28-36/37/38
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H315-H319-H330-H335
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - P1031

包装
Sealed ampule.