1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

2.1.2 InChI

InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17?,22+,27-;/m0./s1

2.1.3 InChI Key

MWWSFMDVAYGXBV-RDXHWVRHSA-N

2.1.4 Canonical SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl

2.1.5 Isomeric SMILES

C[C@H]1[C@H]([C@H](CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl6386012

2. Akos022190417

3. Gs-6526

4. Ft-0625594

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₀ClNO₁₁
Molecular Weight	580.0 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	579.1507385 g/mol
Monoisotopic Mass	579.1507385 g/mol
Topological Polar Surface Area	206 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	977
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

SCHEMBL6386012

SCHEMBL6386012

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