methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate

C24H25NO9 — CID 90820362

IUPACmethyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C24H25NO9/c1-8(2)14-12-7-9-6-11-10(23(32)34-3)4-5-13(26)16(11)19(28)15(9)20(29)24(12,33)21(30)17(18(14)27)22(25)31/h4-5,8-9,12,14-15,17,26,33H,6-7H2,1-3H3,(H2,25,31)/t9-,12-,14-,15?,17?,24-/m0/s1
InChIKeyDTSDQEUIOWSTKR-WIUOQMRESA-N
MW471.46 g/mol
LogP-0.00
Rot. Bonds3

About methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate

methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate (PubChem CID 90820362) has the molecular formula C24H25NO9 and a molecular weight of 471.46 g/mol. Its IUPAC name is methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
PubChem CID90820362
Molecular FormulaC24H25NO9
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Namemethyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C24H25NO9/c1-8(2)14-12-7-9-6-11-10(23(32)34-3)4-5-13(26)16(11)19(28)15(9)20(29)24(12,33)21(30)17(18(14)27)22(25)31/h4-5,8-9,12,14-15,17,26,33H,6-7H2,1-3H3,(H2,25,31)/t9-,12-,14-,15?,17?,24-/m0/s1
InChIKeyDTSDQEUIOWSTKR-WIUOQMRESA-N
XLogP-0.00
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate with MolForge

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Related Compounds

methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91571288
(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90854778
(4S,4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91505574
(4S,4aS,5aR,12aS)-7-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90854886
(4S,4aS,5aR,12aS)-7-(2-cyclohexylethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91497178
[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl] acetate
CID 91192265
(4S,4aS,5aR,12aS)-7-[(4-benzylcyclohexyl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91004741
(4S,4aS,5aR,12aS)-7-(1,3-benzodioxol-5-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91387170
4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123634867
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91574691
butyl (6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 91397785

Frequently Asked Questions

What is the IUPAC name of methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate?
The IUPAC name of methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate (CID 90820362) is methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate.
What is the SMILES notation for methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate?
The canonical SMILES for methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate is COC(=O)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate?
The InChIKey is DTSDQEUIOWSTKR-WIUOQMRESA-N. The full InChI is InChI=1S/C24H25NO9/c1-8(2)14-12-7-9-6-11-10(23(32)34-3)4-5-13(26)16(11)19(28)15(9)20(29)24(12,33)21(30)17(18(14)27)22(25)31/h4-5,8-9,12,14-15,17,26,33H,6-7H2,1-3H3,(H2,25,31)/t9-,12-,14-,15?,17?,24-/m0/s1.
What are the key properties of methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate?
methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate has a molecular weight of 471.46 g/mol, XLogP of -0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate is sourced from PubChem (CID 90820362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).