1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7S,11S,13S,20R)-5,15,19-trihydroxy-23-(5-hydroxy-6-methyloxan-2-yl)oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione

2.1.2 InChI

InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,31,33,35H,4-7H2,1-3H3/t8?,9-,10+,11?,12?,13-,14?,16?,27+,28?/m0/s1

2.1.3 InChI Key

BTPKXZZBYVSYNL-WFDKWETCSA-N

2.1.4 Canonical SMILES

CC1C(CCC(O1)OC2CC3C4=C(C2(C(O3)C)O)C(=O)C5=C(C6=C(C7C(CC(=O)O7)OC6C)C(=C5C4=O)O)O)O

2.1.5 Isomeric SMILES

C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=C4C(=C2O)C(=O)C5=C(C4=O)C6CC(C5([C@H](O6)C)O)OC7CCC(C(O7)C)O)O

2.2 Create Date

2015-03-06

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₀O₁₂
Molecular Weight	558.5 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	2
Exact Mass	558.17372639 g/mol
Monoisotopic Mass	558.17372639 g/mol
Topological Polar Surface Area	178 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1170
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Granaticin B

Granaticin B

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