[(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

C25H27NO9 — CID 90875487

IUPAC[(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
SMILESCC(C)CC(=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[C@H]12
InChIInChI=1S/C25H27NO9/c1-9(2)7-15(29)35-21-12-8-14(28)18(24(26)33)22(31)25(12,34)23(32)19-16(21)10(3)11-5-4-6-13(27)17(11)20(19)30/h4-6,9-10,12,16,18-19,21,27,34H,7-8H2,1-3H3,(H2,26,33)/t10-,12+,16+,18?,19?,21+,25+/m0/s1
InChIKeyLPWNHDLEESZCSP-AUYXAQPGSA-N
MW485.49 g/mol
LogP0.46
Rot. Bonds4

About [(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

[(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 (PubChem CID 90875487) has the molecular formula C25H27NO9 and a molecular weight of 485.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90875487
Molecular FormulaC25H27NO9
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name[(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
SMILESCC(C)CC(=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[C@H]12
InChIInChI=1S/C25H27NO9/c1-9(2)7-15(29)35-21-12-8-14(28)18(24(26)33)22(31)25(12,34)23(32)19-16(21)10(3)11-5-4-6-13(27)17(11)20(19)30/h4-6,9-10,12,16,18-19,21,27,34H,7-8H2,1-3H3,(H2,26,33)/t10-,12+,16+,18?,19?,21+,25+/m0/s1
InChIKeyLPWNHDLEESZCSP-AUYXAQPGSA-N
XLogP0.46
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-(5-methylhexyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 91461798
[(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] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 90725056
(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10364576
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90905677
[(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
(4aR,5S,5aR,6R,12aS)-9-(cyclobutylidenemethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91152325
[(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 91046725
[(4aR,5S,5aR,6R,12aS)-2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 91297888
(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
(4aR,5S,5aR,6S,12aS)-9-azido-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886800
[(4aR,5S,5aR,6R,12aS)-9-tert-butyl-2-(cyclopentylmethylcarbamoyl)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90889752
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CC(=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[C@H]12.
What is the InChIKey of [(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?
The InChIKey is LPWNHDLEESZCSP-AUYXAQPGSA-N. The full InChI is InChI=1S/C25H27NO9/c1-9(2)7-15(29)35-21-12-8-14(28)18(24(26)33)22(31)25(12,34)23(32)19-16(21)10(3)11-5-4-6-13(27)17(11)20(19)30/h4-6,9-10,12,16,18-19,21,27,34H,7-8H2,1-3H3,(H2,26,33)/t10-,12+,16+,18?,19?,21+,25+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 485.49 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90875487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).