(4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide

C19H24N2O6 — CID 88980383

IUPAC(4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide
SMILESC=C1CC2CC3C(C(=O)C2=C(O)C1=C)C(O)(O)C(C(N)=O)=C(O)[C@H]3N(C)C
InChIInChI=1S/C19H24N2O6/c1-7-5-9-6-10-12(16(23)11(9)15(22)8(7)2)19(26,27)13(18(20)25)17(24)14(10)21(3)4/h9-10,12,14,22,24,26-27H,1-2,5-6H2,3-4H3,(H2,20,25)/t9?,10?,12?,14-/m0/s1
InChIKeyJLPVLCBUZCRHPF-FGFFJQAFSA-N
MW376.41 g/mol
LogP0.06
Rot. Bonds2

About (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide

(4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide (PubChem CID 88980383) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide
PubChem CID88980383
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name(4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide
SMILESC=C1CC2CC3C(C(=O)C2=C(O)C1=C)C(O)(O)C(C(N)=O)=C(O)[C@H]3N(C)C
InChIInChI=1S/C19H24N2O6/c1-7-5-9-6-10-12(16(23)11(9)15(22)8(7)2)19(26,27)13(18(20)25)17(24)14(10)21(3)4/h9-10,12,14,22,24,26-27H,1-2,5-6H2,3-4H3,(H2,20,25)/t9?,10?,12?,14-/m0/s1
InChIKeyJLPVLCBUZCRHPF-FGFFJQAFSA-N
XLogP0.06
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide?
The IUPAC name of (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide (CID 88980383) is (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide?
The canonical SMILES for (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide is C=C1CC2CC3C(C(=O)C2=C(O)C1=C)C(O)(O)C(C(N)=O)=C(O)[C@H]3N(C)C.
What is the InChIKey of (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide?
The InChIKey is JLPVLCBUZCRHPF-FGFFJQAFSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-7-5-9-6-10-12(16(23)11(9)15(22)8(7)2)19(26,27)13(18(20)25)17(24)14(10)21(3)4/h9-10,12,14,22,24,26-27H,1-2,5-6H2,3-4H3,(H2,20,25)/t9?,10?,12?,14-/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide?
(4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide has a molecular weight of 376.41 g/mol, XLogP of 0.06, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide is sourced from PubChem (CID 88980383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).