(3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide

C21H20N2O8 — CID 54738040

IUPAC(3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide
SMILESCN(C)c1ccc(O)c2c1CC1C[C@@H]3[C@@]4(O)C(=O)C(C(N)=O)=C(O)[C@]3(O)C1(C2=O)C4=O
InChIInChI=1S/C21H20N2O8/c1-23(2)9-3-4-10(24)12-8(9)5-7-6-11-20(30)15(26)13(17(22)28)16(27)21(11,31)19(7,14(12)25)18(20)29/h3-4,7,11,24,27,30-31H,5-6H2,1-2H3,(H2,22,28)/t7?,11-,19?,20-,21+/m1/s1
InChIKeyHEAAYLJSVXCJRE-LJSFCDGMSA-N
MW428.40 g/mol
LogP-1.26
Rot. Bonds2

About (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide

(3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide (PubChem CID 54738040) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide
PubChem CID54738040
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name(3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide
SMILESCN(C)c1ccc(O)c2c1CC1C[C@@H]3[C@@]4(O)C(=O)C(C(N)=O)=C(O)[C@]3(O)C1(C2=O)C4=O
InChIInChI=1S/C21H20N2O8/c1-23(2)9-3-4-10(24)12-8(9)5-7-6-11-20(30)15(26)13(17(22)28)16(27)21(11,31)19(7,14(12)25)18(20)29/h3-4,7,11,24,27,30-31H,5-6H2,1-2H3,(H2,22,28)/t7?,11-,19?,20-,21+/m1/s1
InChIKeyHEAAYLJSVXCJRE-LJSFCDGMSA-N
XLogP-1.26
TPSA178.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 59603277
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;oxalic acid
CID 137198510
(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-N,N-dimethyl-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-amine oxide
CID 170454130
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735
(4R,4aR,5aS,12aS)-12a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 171726300
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid
CID 137157222
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 175666276
(4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 170456273
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid
CID 175151376

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide?
The IUPAC name of (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide (CID 54738040) is (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide.
What is the SMILES notation for (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide?
The canonical SMILES for (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide is CN(C)c1ccc(O)c2c1CC1C[C@@H]3[C@@]4(O)C(=O)C(C(N)=O)=C(O)[C@]3(O)C1(C2=O)C4=O.
What is the InChIKey of (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide?
The InChIKey is HEAAYLJSVXCJRE-LJSFCDGMSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-23(2)9-3-4-10(24)12-8(9)5-7-6-11-20(30)15(26)13(17(22)28)16(27)21(11,31)19(7,14(12)25)18(20)29/h3-4,7,11,24,27,30-31H,5-6H2,1-2H3,(H2,22,28)/t7?,11-,19?,20-,21+/m1/s1.
What are the key properties of (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide?
(3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide has a molecular weight of 428.40 g/mol, XLogP of -1.26, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide is sourced from PubChem (CID 54738040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).