(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0?,?.0?,??.0??,??]pentadecan-12-yl 1H-pyrrole-2-carboxylate

• ChemBase ID: 105285
• Molecular Formular: C25H33NO9
• Molecular Mass: 491.53082
• Monoisotopic Mass: 491.21553164
• SMILES: CC(C)[C@]1([C@H]([C@]2([C@@]3(C)C[C@]4([C@]1(C)[C@@]2([C@]1([C@@H](C(=C)CC[C@]31O)O)O4)O)O)O)OC(=O)c1ccc[nH]1)O
• Canonical SMILES: C=C1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)[C@@H]([C@]4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O
• InChI: InChI=1S/C25H33NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1
• InChIKey: BPFNBBLVUYSFRK-OHEPIYSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0?,?.0?,??.0??,??]pentadecan-12-yl 1H-pyrrole-2-carboxylate
• IUPAC Traditional name: (1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-7,10-dimethyl-3-methylidene-15-oxapentacyclo[7.5.1.0?,?.0?,??.0??,??]pentadecan-12-yl 1H-pyrrole-2-carboxylate
• Synonyms: 9,21-DEHYDRORYANODINE

Database IDs

• CAS Number: 94513-55-0
• PubChem SID: 162092805
• PubChem CID: 125168

CALCULATED PROPERTIES

• Acid pKa: 11.21829
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -0.16784081
• LogD (pH = 7.4): -0.16790581
• Log P: -0.16783997
• Molar Refractivity: 118.7634 cm^3
• Polarizability: 48.153187 Å^3
• Polar Surface Area: 172.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: VM4155000

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 02159662

From Ryania speciosa
Purity: 96%