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

C29H30N2O9 — CID 91602980

IUPAC(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@H](OCCc4ccccc4)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H30N2O9/c1-31(2)21-20-23(34)17-18(26(36)29(20,39)27(37)19(24(21)35)28(30)38)22(33)16-14(9-6-10-15(16)32)25(17)40-12-11-13-7-4-3-5-8-13/h3-10,17-21,23,25,32,34,39H,11-12H2,1-2H3,(H2,30,38)/t17-,18?,19?,20-,21+,23+,25+,29+/m1/s1
InChIKeyRNUFQUUOYFHQRC-OXNNQBIBSA-N
MW550.56 g/mol
LogP-0.40
Rot. Bonds6

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

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91602980) has the molecular formula C29H30N2O9 and a molecular weight of 550.56 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91602980
Molecular FormulaC29H30N2O9
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@H](OCCc4ccccc4)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H30N2O9/c1-31(2)21-20-23(34)17-18(26(36)29(20,39)27(37)19(24(21)35)28(30)38)22(33)16-14(9-6-10-15(16)32)25(17)40-12-11-13-7-4-3-5-8-13/h3-10,17-21,23,25,32,34,39H,11-12H2,1-2H3,(H2,30,38)/t17-,18?,19?,20-,21+,23+,25+,29+/m1/s1
InChIKeyRNUFQUUOYFHQRC-OXNNQBIBSA-N
XLogP-0.40
TPSA184.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(4S,4aR,5S,5aR,12aS)-6-benzyl-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91369794
methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate
CID 91188952
(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
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(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
CID 53313208
(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
6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123586531
6-(2-cyclopentyl-2-oxoethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123173061
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123222833
(4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(2-phenylethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90973808
(4S,4aS,5S,5aR,6R,12aS)-5-amino-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123276120
(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123584472

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91602980) is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@H](OCCc4ccccc4)[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is RNUFQUUOYFHQRC-OXNNQBIBSA-N. The full InChI is InChI=1S/C29H30N2O9/c1-31(2)21-20-23(34)17-18(26(36)29(20,39)27(37)19(24(21)35)28(30)38)22(33)16-14(9-6-10-15(16)32)25(17)40-12-11-13-7-4-3-5-8-13/h3-10,17-21,23,25,32,34,39H,11-12H2,1-2H3,(H2,30,38)/t17-,18?,19?,20-,21+,23+,25+,29+/m1/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 550.56 g/mol, XLogP of -0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91602980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).