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Synopsis, Chemistry

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Also known as: Neuro_000136, Chembl152470, Schembl7635796, Dtxsid60868022, Nsc293863, Nsc-293863

Molecular Formula

C₂₈H₃₁NO₁₀

Molecular Weight

541.5 g/mol

InChI Key

LWYJUZBXGAFFLP-UHFFFAOYSA-N

1 2D Structure

Menogarol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

2.1.2 InChI

InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3

2.1.3 InChI Key

LWYJUZBXGAFFLP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(CC(C2=C(C3=C(C=C2C1)C(=O)C4=C5C(=CC(=C4C3=O)O)C6(C(C(C(C(O5)O6)O)N(C)C)O)C)O)OC)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Neuro_000136

2. Chembl152470

3. Schembl7635796

4. Dtxsid60868022

5. Nsc293863

6. Nsc-293863

7. (1r,10r,12s,21r,22s,23r,24r)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

8. 23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

9. 4-(dimethylamino)-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-3,4,5,6,11,12,13,14-octahydro-2h-2,6-epoxytetraceno[1,2-b]oxocine-9,16-dione

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₁NO₁₀
Molecular Weight	541.5 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	2
Exact Mass	541.19479619 g/mol
Monoisotopic Mass	541.19479619 g/mol
Topological Polar Surface Area	166 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1