(1'S,2R,2'R,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadecane]-7',15'-dien-5'-ol

• ChemBase ID: 63917
• Molecular Formular: C27H41NO2
• Molecular Mass: 411.61994
• Monoisotopic Mass: 411.31372956
• SMILES: [C@]12(C(=C3[C@H]([C@H]4[C@@H]([C@@]5(C(=CC4)C[C@H](CC5)O)C)C3)CC2)C)O[C@H]2C(C1C)NC[C@H](C2)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC2=C(C)[C@]4(CC[C@@H]32)O[C@H]2C(C4C)NC[C@H](C2)C)C1)C
• InChI: InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17?,19-,20-,21-,23-,24+,25?,26-,27-/m0/s1
• InChIKey: QASFUMOKHFSJGL-ACLNMQFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadecane]-7',15'-dien-5'-ol
• IUPAC Traditional name: (1'S,2R,2'R,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadecane]-7',15'-dien-5'-ol
• Synonyms: Cyclopamine

Database IDs

• CAS Number: 4449-51-8
• MDL Number: MFCD01735266
• PubChem SID: 162029656
• PubChem CID: 44118238

CALCULATED PROPERTIES

• Acid pKa: 18.204288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5760557
• LogD (pH = 7.4): 1.2571619
• Log P: 3.7964666
• Molar Refractivity: 122.1691 cm^3
• Polarizability: 48.454803 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%