Compound Summary for: CID 25244640

Molecular Formula: C32H58N2O7S   Molecular Weight: 614.87712   InChIKey: UMCMPZBLKLEWAF-XQMVYGPDSA-N
Compound Information
CID 25244640
Create Date: 2009-05-14
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 614.87712 [g/mol]
Molecular FormulaC32H58N2O7S
XLogP3-AA2.9
H-Bond Donor4
H-Bond Acceptor7
Rotatable Bond Count11
Exact Mass614.396473
MonoIsotopic Mass614.396473
Topological Polar Surface Area155
Heavy Atom Count42
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count7
Feature 3D Donor Count4
Feature 3D Anion Count1
Feature 3D Cation Count1
Feature 3D Hydrophobe Count1
Feature 3D Ring Count4
Effective Rotor Count15.2
Conformer Sampling RMSD2
CID Conformer Count116
Descriptors
IUPAC Name3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R)-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]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate
InChIInChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24?,25?,26?,27-,28+,30?,31+,32-/m1/s1
InChIKeyUMCMPZBLKLEWAF-XQMVYGPDSA-N
Canonical SMILESCC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Isomeric SMILESC[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Old Version Substance Information