Compound Summary for: CID 44450681     Try the new version summary page

Molecular Formula: C31H43N3O8   Molecular Weight: 585.68842   InChIKey: AYUNIORJHRXIBJ-CZICRPGJSA-N
Compound Information
CID 44450681
Create Date: 2009-11-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 585.68842 [g/mol]
Molecular FormulaC31H43N3O8
XLogP3-AA2.6
H-Bond Donor4
H-Bond Acceptor9
Rotatable Bond Count7
Exact Mass585.305015
MonoIsotopic Mass585.305015
Topological Polar Surface Area166
Heavy Atom Count42
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count7
Feature 3D Donor Count4
Feature 3D Cation Count1
Feature 3D Hydrophobe Count1
Feature 3D Ring Count1
Effective Rotor Count8.8
Conformer Sampling RMSD1
CID Conformer Count10
Descriptors
IUPAC Name[(3S,5S,6R,7S,8E,10S,11S,12Z,14E)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
InChIInChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19-,24-,25-,27+,29-/m0/s1
InChIKeyAYUNIORJHRXIBJ-CZICRPGJSA-N
Canonical SMILESCC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC
Isomeric SMILESC[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC
Old Version Substance Information