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

C28H36N2O9 — CID 91395628

IUPAC(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCCCCCOC[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21
InChIInChI=1S/C28H36N2O9/c1-4-5-6-7-11-39-12-14-13-9-8-10-15(31)16(13)22(32)18-17(14)23(33)20-21(30(2)3)24(34)19(27(29)37)26(36)28(20,38)25(18)35/h8-10,14,17-21,23,31,33,38H,4-7,11-12H2,1-3H3,(H2,29,37)/t14-,17+,18?,19?,20+,21-,23-,28-/m1/s1
InChIKeyGUWUIQNUCLAEHA-DJIQLHRISA-N
MW544.60 g/mol
LogP-0.02
Rot. Bonds9

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

(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91395628) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91395628
Molecular FormulaC28H36N2O9
Molecular Weight544.60 g/mol
Exact Mass544.24
IUPAC Name(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCCCCCOC[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21
InChIInChI=1S/C28H36N2O9/c1-4-5-6-7-11-39-12-14-13-9-8-10-15(31)16(13)22(32)18-17(14)23(33)20-21(30(2)3)24(34)19(27(29)37)26(36)28(20,38)25(18)35/h8-10,14,17-21,23,31,33,38H,4-7,11-12H2,1-3H3,(H2,29,37)/t14-,17+,18?,19?,20+,21-,23-,28-/m1/s1
InChIKeyGUWUIQNUCLAEHA-DJIQLHRISA-N
XLogP-0.02
TPSA184.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(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
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
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
6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123468352
[2-carbamoyl-6-(cyclopentyloxymethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate
CID 123184900
(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
(4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91511362
(4S,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 134689370
(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)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90858509

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91395628) is (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCCCOC[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21.
What is the InChIKey of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is GUWUIQNUCLAEHA-DJIQLHRISA-N. The full InChI is InChI=1S/C28H36N2O9/c1-4-5-6-7-11-39-12-14-13-9-8-10-15(31)16(13)22(32)18-17(14)23(33)20-21(30(2)3)24(34)19(27(29)37)26(36)28(20,38)25(18)35/h8-10,14,17-21,23,31,33,38H,4-7,11-12H2,1-3H3,(H2,29,37)/t14-,17+,18?,19?,20+,21-,23-,28-/m1/s1.
What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 544.60 g/mol, XLogP of -0.02, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91395628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).