(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H26N2O8 — CID 10140072

IUPAC(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=Cc1ccc(O)c2c1[C@H](C)[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H26N2O8/c1-5-9-6-7-10(27)13-11(9)8(2)12-14(18(13)28)21(31)24(34)16(19(12)29)17(26(3)4)20(30)15(22(24)32)23(25)33/h5-8,12,14-17,19,27,29,34H,1H2,2-4H3,(H2,25,33)/t8-,12+,14?,15?,16+,17-,19-,24-/m0/s1
InChIKeyLGHWDXWUYDINEC-XQEKKVPVSA-N
MW470.48 g/mol
LogP-0.96
Rot. Bonds3

About (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10140072) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID10140072
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=Cc1ccc(O)c2c1[C@H](C)[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H26N2O8/c1-5-9-6-7-10(27)13-11(9)8(2)12-14(18(13)28)21(31)24(34)16(19(12)29)17(26(3)4)20(30)15(22(24)32)23(25)33/h5-8,12,14-17,19,27,29,34H,1H2,2-4H3,(H2,25,33)/t8-,12+,14?,15?,16+,17-,19-,24-/m0/s1
InChIKeyLGHWDXWUYDINEC-XQEKKVPVSA-N
XLogP-0.96
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aS,5R,5aS,6S,12aR)-7-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91511859
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91195600
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
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(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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(4R,4aS,5R,5aS,6S,12aR)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91529416
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123740447

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10140072) is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C=Cc1ccc(O)c2c1[C@H](C)[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@H]1O.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is LGHWDXWUYDINEC-XQEKKVPVSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-5-9-6-7-10(27)13-11(9)8(2)12-14(18(13)28)21(31)24(34)16(19(12)29)17(26(3)4)20(30)15(22(24)32)23(25)33/h5-8,12,14-17,19,27,29,34H,1H2,2-4H3,(H2,25,33)/t8-,12+,14?,15?,16+,17-,19-,24-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 470.48 g/mol, XLogP of -0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10140072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).