(4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid

C27H30O9 — CID 91579241

IUPAC(4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid
SMILESCC(=O)C[C@H]1[C@H]2C(C(=O)c3c(ccc(C(C)(C)C)c3O)[C@@H]2C)C(=O)[C@]2(O)C(=O)C(C(=O)O)C(=O)C[C@H]12
InChIInChI=1S/C27H30O9/c1-10(28)8-13-15-9-16(29)19(25(34)35)23(32)27(15,36)24(33)20-17(13)11(2)12-6-7-14(26(3,4)5)21(30)18(12)22(20)31/h6-7,11,13,15,17,19-20,30,36H,8-9H2,1-5H3,(H,34,35)/t11-,13+,15+,17-,19?,20?,27+/m0/s1
InChIKeyRRUDKMIXXVZBBD-GOPHUVIESA-N
MW498.53 g/mol
LogP1.99
Rot. Bonds3

About (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid

(4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid (PubChem CID 91579241) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid
PubChem CID91579241
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name(4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid
SMILESCC(=O)C[C@H]1[C@H]2C(C(=O)c3c(ccc(C(C)(C)C)c3O)[C@@H]2C)C(=O)[C@]2(O)C(=O)C(C(=O)O)C(=O)C[C@H]12
InChIInChI=1S/C27H30O9/c1-10(28)8-13-15-9-16(29)19(25(34)35)23(32)27(15,36)24(33)20-17(13)11(2)12-6-7-14(26(3,4)5)21(30)18(12)22(20)31/h6-7,11,13,15,17,19-20,30,36H,8-9H2,1-5H3,(H,34,35)/t11-,13+,15+,17-,19?,20?,27+/m0/s1
InChIKeyRRUDKMIXXVZBBD-GOPHUVIESA-N
XLogP1.99
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid with MolForge

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Related Compounds

(4aR,5S,5aR,6R,12aS)-9-tert-butyl-N-(cyclopentylmethyl)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxobutyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91522868
(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)-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
(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
[4-[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-4-methylpentyl] carbamimidate
CID 91236973
(6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid
CID 91150278
[(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
(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,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
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91316114
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(4-methylphenyl)sulfonylcarbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90911239
ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate
CID 90858940

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid (CID 91579241) is (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid.
What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid is CC(=O)C[C@H]1[C@H]2C(C(=O)c3c(ccc(C(C)(C)C)c3O)[C@@H]2C)C(=O)[C@]2(O)C(=O)C(C(=O)O)C(=O)C[C@H]12.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid?
The InChIKey is RRUDKMIXXVZBBD-GOPHUVIESA-N. The full InChI is InChI=1S/C27H30O9/c1-10(28)8-13-15-9-16(29)19(25(34)35)23(32)27(15,36)24(33)20-17(13)11(2)12-6-7-14(26(3,4)5)21(30)18(12)22(20)31/h6-7,11,13,15,17,19-20,30,36H,8-9H2,1-5H3,(H,34,35)/t11-,13+,15+,17-,19?,20?,27+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid?
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid has a molecular weight of 498.53 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid is sourced from PubChem (CID 91579241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).