methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate

C25H33N3O9 — CID 118082755

IUPACmethyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate
SMILESCOC(=O)c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@](O)(C(=O)CC(N)=O)[C@H](C(CO)N(C)C)C[C@@H]1C2
InChIInChI=1S/C25H33N3O9/c1-27(2)15-8-13(24(35)37-5)21(32)20-12(15)6-11-7-14(16(10-29)28(3)4)25(36,17(30)9-18(26)31)23(34)19(11)22(20)33/h8,11,14,16,29,32-33,36H,6-7,9-10H2,1-5H3,(H2,26,31)/t11-,14-,16?,25+/m0/s1
InChIKeyCVMODCMKGVFWQE-NOGJDWACSA-N
MW519.55 g/mol
LogP-0.63
Rot. Bonds8

About methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate

methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate (PubChem CID 118082755) has the molecular formula C25H33N3O9 and a molecular weight of 519.55 g/mol. Its IUPAC name is methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate
PubChem CID118082755
Molecular FormulaC25H33N3O9
Molecular Weight519.55 g/mol
Exact Mass519.22
IUPAC Namemethyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate
SMILESCOC(=O)c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@](O)(C(=O)CC(N)=O)[C@H](C(CO)N(C)C)C[C@@H]1C2
InChIInChI=1S/C25H33N3O9/c1-27(2)15-8-13(24(35)37-5)21(32)20-12(15)6-11-7-14(16(10-29)28(3)4)25(36,17(30)9-18(26)31)23(34)19(11)22(20)33/h8,11,14,16,29,32-33,36H,6-7,9-10H2,1-5H3,(H2,26,31)/t11-,14-,16?,25+/m0/s1
InChIKeyCVMODCMKGVFWQE-NOGJDWACSA-N
XLogP-0.63
TPSA190.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate?
The IUPAC name of methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate (CID 118082755) is methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate.
What is the SMILES notation for methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate?
The canonical SMILES for methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate is COC(=O)c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@](O)(C(=O)CC(N)=O)[C@H](C(CO)N(C)C)C[C@@H]1C2.
What is the InChIKey of methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate?
The InChIKey is CVMODCMKGVFWQE-NOGJDWACSA-N. The full InChI is InChI=1S/C25H33N3O9/c1-27(2)15-8-13(24(35)37-5)21(32)20-12(15)6-11-7-14(16(10-29)28(3)4)25(36,17(30)9-18(26)31)23(34)19(11)22(20)33/h8,11,14,16,29,32-33,36H,6-7,9-10H2,1-5H3,(H2,26,31)/t11-,14-,16?,25+/m0/s1.
What are the key properties of methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate?
methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate has a molecular weight of 519.55 g/mol, XLogP of -0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate is sourced from PubChem (CID 118082755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).