(4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C24H28N2O8 — CID 10310854

IUPAC(4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1ccc(O)c2c1[C@@](C)(O)[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C24H28N2O8/c1-4-26(5-2)12-6-7-13(27)16-18(12)23(3,33)11-8-10-9-14(28)17(22(25)32)21(31)24(10,34)20(30)15(11)19(16)29/h6-7,10-11,15,17,27,33-34H,4-5,8-9H2,1-3H3,(H2,25,32)/t10-,11-,15?,17?,23-,24-/m0/s1
InChIKeyQDSQVWVRZSJDAI-GDYCWQAUSA-N
MW472.49 g/mol
LogP-0.16
Rot. Bonds4

About (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 10310854) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID10310854
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name(4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1ccc(O)c2c1[C@@](C)(O)[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C24H28N2O8/c1-4-26(5-2)12-6-7-13(27)16-18(12)23(3,33)11-8-10-9-14(28)17(22(25)32)21(31)24(10,34)20(30)15(11)19(16)29/h6-7,10-11,15,17,27,33-34H,4-5,8-9H2,1-3H3,(H2,25,32)/t10-,11-,15?,17?,23-,24-/m0/s1
InChIKeyQDSQVWVRZSJDAI-GDYCWQAUSA-N
XLogP-0.16
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10217681
(4aS,5aS,6R,12aS)-9-amino-8-chloro-6,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10128222
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91496855
4-(dimethylamino)-7-fluoro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91236029
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91175086
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-3-oxobut-1-enyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123352235
(4aS,5aR,12aS)-7-(3-ethylpentyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345312
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91588591
(4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91106911
(4aS,5aR,12aS)-7-[(Z)-2-chloro-2-phenylethenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91268587
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-piperidin-1-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91309932

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 10310854) is (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)c1ccc(O)c2c1[C@@](C)(O)[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QDSQVWVRZSJDAI-GDYCWQAUSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-4-26(5-2)12-6-7-13(27)16-18(12)23(3,33)11-8-10-9-14(28)17(22(25)32)21(31)24(10,34)20(30)15(11)19(16)29/h6-7,10-11,15,17,27,33-34H,4-5,8-9H2,1-3H3,(H2,25,32)/t10-,11-,15?,17?,23-,24-/m0/s1.
What are the key properties of (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 472.49 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 10310854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).