(3S,4S,6S,10S,12R,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1-oxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

• ChemBase ID: 156675
• Molecular Formular: C30H39NO5
• Molecular Mass: 493.63436
• Monoisotopic Mass: 493.28282335
• SMILES: C[C@@H]1CC=CC2[C@@H](C(=C)[C@H](C3[C@@]2([C@@H](C=C[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3Cc1ccccc1)C)O
• Canonical SMILES: CC(=O)O[C@@H]1C=C[C@](C)(O)C[C@@H](CC=CC2[C@]31C(=O)N[C@H](C3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)C
• InChI: InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/t18-,19+,23?,24-,25+,26?,27+,29-,30+/m0/s1
• InChIKey: NAEWXXDGBKTIMN-KLXZSCPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,6S,10S,12R,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1-oxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate
• IUPAC Traditional name: (3S,4S,6S,10S,12R,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1-oxo-2H,3H,4H,6H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate
• Synonyms: Cytochalasin H from Phomopsis sp.; 细胞松驰素 H 来源于拟茎点霉 属

Database IDs

• CAS Number: 53760-19-3
• MDL Number: MFCD00010539
• Beilstein Number: 1632647
• PubChem SID: 162250812; 24858312
• PubChem CID: 71312350

CALCULATED PROPERTIES

• Acid pKa: 13.927668
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3706484
• LogD (pH = 7.4): 3.3706489
• Log P: 3.370649
• Molar Refractivity: 140.9577 cm^3
• Polarizability: 54.827522 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble10 mg/mL, clear, colorless
• Melting Point: 252-258 °C

Safety Information

• RTECS: HA5306000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3462
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 63-26/27/28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H361
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• 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 3462 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (TLC)
• Empirical Formula (Hill Notation): C30H39NO5