Compound Summary for: CID 5282179

Molecular Formula: C27H33N3O8   Molecular Weight: 527.56622   InChIKey: YHDPWEWZPGTMMU-XXZPYRQZSA-N
Compound Information
CID 5282179
Create Date: 2005-06-24
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 527.56622 [g/mol]
Molecular FormulaC27H33N3O8
XLogP30
H-Bond Donor6
H-Bond Acceptor11
Rotatable Bond Count4
Exact Mass527.226765
MonoIsotopic Mass527.226765
Topological Polar Surface Area171
Heavy Atom Count38
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count6
Feature 3D Anion Count1
Feature 3D Cation Count3
Feature 3D Ring Count5
Effective Rotor Count5.6
Conformer Sampling RMSD1
CID Conformer Count13
Descriptors
IUPAC Name(2Z,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-[hydroxy-(pyrrolidin-1-ylmethylamino)methylidene]-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
InChIInChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1
InChIKeyYHDPWEWZPGTMMU-XXZPYRQZSA-N
Canonical SMILESCC1(C2CC3C(C(=O)C(=C(NCN4CCCC4)O)C(=O)C3(C(=O)C2=C(C5=C1C=CC=C5O)O)O)N(C)C)O
Isomeric SMILESC[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)/C(=C(\NCN4CCCC4)/O)/C(=O)[C@]3(C(=O)C2=C(C5=C1C=CC=C5O)O)O)N(C)C)O
Old Version Substance Information