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INT-777 2mg

CAT: 0628-A21168-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A21168-2Size:2 mg
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CAS Number
1199796-29-6

Chemical Information

Int-777
CAS Number1199796-29-6
PubChem CID45483949
IUPAC Name(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
Molecular FormulaC27H46O5
Molecular Weight450.7
XLogP4.9
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity710
SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)O
InChI
InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
InChIKey
NPBCMXATLRCCLF-IRRLEISYSA-N
Chemical Structure
2D Structure
2D structure of Int-777
CAS: 1199796-29-6
CID: 45483949
Formula: C27H46O5
MW: 450.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.7
XLogP34.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass450.33452456
Monoisotopic Mass450.33452456
Topological Polar Surface Area98 Ų
Heavy Atom Count32
Formal Charge0
Complexity710
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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