(1'S,2R,2'R,3R,3aS,5'S,6S,11'S)-2',3,6,15'-tetramethyl-5'-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.02,7.011,16]heptadecane]-7',15'-dien-17'-one

• ChemBase ID: 186176
• Molecular Formular: C33H49NO8
• Molecular Mass: 587.74406
• Monoisotopic Mass: 587.34581753
• SMILES: [C@]12(C(=C3C(=O)[C@@H]4[C@@]5(C(=CCC4[C@@H]3CC2)C[C@@H](OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC5)C)C)OC2[C@H]([C@H]1C)NC[C@H](C2)C
• Canonical SMILES: OC[C@H]1OC(O[C@H]2CC[C@]3(C(=CCC4[C@@H]3C(=O)C3=C(C)[C@]5(CC[C@@H]43)OC3[C@H]([C@H]5C)NC[C@H](C3)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21?,22?,23+,25+,26-,27+,29-,30+,31?,32-,33-/m0/s1
• InChIKey: HYDDDNUKNMMWBD-ORIQALLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,3R,3aS,5'S,6S,11'S)-2',3,6,15'-tetramethyl-5'-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadecane]-7',15'-dien-17'-one
• IUPAC Traditional name: (1'S,2R,2'R,3R,3aS,5'S,6S,11'S)-2',3,6,15'-tetramethyl-5'-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadecane]-7',15'-dien-17'-one

Database IDs

• PubChem SID: 164242086
• PubChem CID: 16396498

CALCULATED PROPERTIES

• Acid pKa: 12.212617
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.6006696
• LogD (pH = 7.4): -0.8432674
• Log P: 1.6143148
• Molar Refractivity: 155.3015 cm^3
• Polarizability: 62.12752 Å^3
• Polar Surface Area: 137.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds