Compound Summary for: CID 8935     Try the new version summary page

Molecular Formula: C46H60N4O13S   Molecular Weight: 909.0526   InChIKey: PQRHLAKBRMUOGG-BAMZTYORSA-N
Compound Information
CID 8935
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 909.0526 [g/mol]
Molecular FormulaC46H60N4O13S
XLogP3-AA4.711
H-Bond Donor5
H-Bond Acceptor16
Rotatable Bond Count10
Exact Mass908.387759
MonoIsotopic Mass908.387759
Topological Polar Surface Area237
Heavy Atom Count64
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
InChIInChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-27-24-45(40(52)58-6,36-29(15-19-49(25-27)26-42)28-13-10-11-14-32(28)47-36)31-21-30-33(22-34(31)56-4)48(3)39-44(30)17-20-50-18-12-16-43(9-2,38(44)50)35(37(51)57-5)46(39,55)41(53)59-7;1-5(2,3)4/h10-14,16,21-22,27,35,38-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t27?,35-,38+,39-,42+,43+,44-,45+,46-;/m1./s1
InChIKeyPQRHLAKBRMUOGG-BAMZTYORSA-N
Canonical SMILESCCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O.OS(=O)(=O)O
Isomeric SMILESCC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O.OS(=O)(=O)O
Old Version Substance Information