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12-Deoxyphorbol 20-Methoxytrityl Ether

CAT: 0024-sc-287297Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-287297Size:1 mg
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CAS Number
123597-60-4

Chemical Information

12-Deoxyphorbol 20-methoxytrityl ether
CAS Number123597-60-4
PubChem CID102602547
IUPAC Name(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-8-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
Molecular FormulaC40H44O6
Molecular Weight620.8
XLogP5.3
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count46
Formal Charge0
Complexity1210
SMILES
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=C(C=C7)OC)O)C)O)O
InChI
InChI=1S/C40H44O6/c1-25-20-33-37(42,35(25)41)23-27(21-32-34-36(3,4)38(34,43)22-26(2)39(32,33)44)24-46-40(28-12-8-6-9-13-28,29-14-10-7-11-15-29)30-16-18-31(45-5)19-17-30/h6-21,26,32-34,42-44H,22-24H2,1-5H3/t26-,32+,33-,34-,37-,38+,39-/m1/s1
InChIKey
HUVMGSMKPUVBNF-APXKIQRHSA-N
Chemical Structure
2D Structure
2D structure of 12-Deoxyphorbol 20-methoxytrityl ether
CAS: 123597-60-4
CID: 102602547
Formula: C40H44O6
MW: 620.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight620.8
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass620.31378912
Monoisotopic Mass620.31378912
Topological Polar Surface Area96.2 Ų
Heavy Atom Count46
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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