sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate

C28H34N3NaO11S — CID 54692942

IUPACsodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate
SMILESCN(C)C1C(=O)C(C(=O)NCNC(CCS(C)=O)C(=O)[O-])=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.[Na+]
InChIInChI=1S/C28H35N3O11S.Na/c1-27(40)12-6-5-7-16(32)17(12)21(33)18-13(27)10-14-20(31(2)3)22(34)19(24(36)28(14,41)23(18)35)25(37)30-11-29-15(26(38)39)8-9-43(4)42;/h5-7,13-15,20,29,32-33,36,40-41H,8-11H2,1-4H3,(H,30,37)(H,38,39);/q;+1/p-1
InChIKeyCEDGUZQFGUWKDR-UHFFFAOYSA-M
MW643.65 g/mol
LogP-5.30
Rot. Bonds9

About sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate

sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate (PubChem CID 54692942) has the molecular formula C28H34N3NaO11S and a molecular weight of 643.65 g/mol. Its IUPAC name is sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate.

Molecular Properties

Compound Namesodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate
PubChem CID54692942
Molecular FormulaC28H34N3NaO11S
Molecular Weight643.65 g/mol
Exact Mass643.18
IUPAC Namesodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate
SMILESCN(C)C1C(=O)C(C(=O)NCNC(CCS(C)=O)C(=O)[O-])=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.[Na+]
InChIInChI=1S/C28H35N3O11S.Na/c1-27(40)12-6-5-7-16(32)17(12)21(33)18-13(27)10-14-20(31(2)3)22(34)19(24(36)28(14,41)23(18)35)25(37)30-11-29-15(26(38)39)8-9-43(4)42;/h5-7,13-15,20,29,32-33,36,40-41H,8-11H2,1-4H3,(H,30,37)(H,38,39);/q;+1/p-1
InChIKeyCEDGUZQFGUWKDR-UHFFFAOYSA-M
XLogP-5.30
TPSA236.86 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.65
LogP ≤ 5-5.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate?
The IUPAC name of sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate (CID 54692942) is sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate.
What is the SMILES notation for sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate?
The canonical SMILES for sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate is CN(C)C1C(=O)C(C(=O)NCNC(CCS(C)=O)C(=O)[O-])=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.[Na+].
What is the InChIKey of sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate?
The InChIKey is CEDGUZQFGUWKDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35N3O11S.Na/c1-27(40)12-6-5-7-16(32)17(12)21(33)18-13(27)10-14-20(31(2)3)22(34)19(24(36)28(14,41)23(18)35)25(37)30-11-29-15(26(38)39)8-9-43(4)42;/h5-7,13-15,20,29,32-33,36,40-41H,8-11H2,1-4H3,(H,30,37)(H,38,39);/q;+1/p-1.
What are the key properties of sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate?
sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate has a molecular weight of 643.65 g/mol, XLogP of -5.30, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate is sourced from PubChem (CID 54692942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).