[(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate

C26H32N2O9 — CID 123961562

IUPAC[(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(O)cccc3[C@@H]2C)C(=O)[C@]2(O)C(=O)C(C(N)O)C(=O)[C@@H](N(C)C)[C@H]12
InChIInChI=1S/C26H32N2O9/c1-5-7-13(30)37-22-14-10(2)11-8-6-9-12(29)15(11)20(31)16(14)23(33)26(36)18(22)19(28(3)4)21(32)17(24(26)34)25(27)35/h6,8-10,14,16-19,22,25,29,35-36H,5,7,27H2,1-4H3/t10-,14+,16?,17?,18+,19-,22-,25?,26-/m0/s1
InChIKeyMFDUXISOWFFJNS-IRACEILMSA-N
MW516.55 g/mol
LogP-0.46
Rot. Bonds5

About [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate

[(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate (PubChem CID 123961562) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate.

Molecular Properties

Compound Name[(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate
PubChem CID123961562
Molecular FormulaC26H32N2O9
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name[(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(O)cccc3[C@@H]2C)C(=O)[C@]2(O)C(=O)C(C(N)O)C(=O)[C@@H](N(C)C)[C@H]12
InChIInChI=1S/C26H32N2O9/c1-5-7-13(30)37-22-14-10(2)11-8-6-9-12(29)15(11)20(31)16(14)23(33)26(36)18(22)19(28(3)4)21(32)17(24(26)34)25(27)35/h6,8-10,14,16-19,22,25,29,35-36H,5,7,27H2,1-4H3/t10-,14+,16?,17?,18+,19-,22-,25?,26-/m0/s1
InChIKeyMFDUXISOWFFJNS-IRACEILMSA-N
XLogP-0.46
TPSA184.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 90734685
(4S,4aS,5R,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-5-methoxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123891965
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(4S,4aS,5S,5aR,6R,12aS)-5-amino-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123276120
[2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 123306928
[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate
CID 123152124
4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate
CID 91043489
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 3-methylbutanoate
CID 90875487
[(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90727927
[(4R,4aS,5R,5aS,6S,12aR)-9-tert-butyl-2-(cyclopentylmethylcarbamoyl)-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90697549
[2-carbamoyl-6-(cyclopentyloxymethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate
CID 123184900
(4S,4aR,5S,5aR,12aS)-6-benzyl-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91369794

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate?
The IUPAC name of [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate (CID 123961562) is [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate.
What is the SMILES notation for [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate?
The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate is CCCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(O)cccc3[C@@H]2C)C(=O)[C@]2(O)C(=O)C(C(N)O)C(=O)[C@@H](N(C)C)[C@H]12.
What is the InChIKey of [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate?
The InChIKey is MFDUXISOWFFJNS-IRACEILMSA-N. The full InChI is InChI=1S/C26H32N2O9/c1-5-7-13(30)37-22-14-10(2)11-8-6-9-12(29)15(11)20(31)16(14)23(33)26(36)18(22)19(28(3)4)21(32)17(24(26)34)25(27)35/h6,8-10,14,16-19,22,25,29,35-36H,5,7,27H2,1-4H3/t10-,14+,16?,17?,18+,19-,22-,25?,26-/m0/s1.
What are the key properties of [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate?
[(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate has a molecular weight of 516.55 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate is sourced from PubChem (CID 123961562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).