6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H32N2O15 — CID 170455959

IUPAC6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(OC5OC(C(=O)O)C(O)C(O)C5O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C28H32N2O15/c1-27(42)7-5-4-6-8(44-26-20(36)18(34)19(35)21(45-26)25(40)41)9(7)15(31)10-12(27)17(33)13-14(30(2)3)16(32)11(24(29)39)23(38)28(13,43)22(10)37/h4-6,12-14,17-21,26,31,33-36,38,42-43H,1-3H3,(H2,29,39)(H,40,41)/t12-,13-,14+,17+,18?,19?,20?,21?,26?,27-,28+/m1/s1
InChIKeyVRKOAGGSNXGRRQ-UIRDDTGISA-N
MW636.56 g/mol
LogP-3.83
Rot. Bonds5

About 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170455959) has the molecular formula C28H32N2O15 and a molecular weight of 636.56 g/mol. Its IUPAC name is 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID170455959
Molecular FormulaC28H32N2O15
Molecular Weight636.56 g/mol
Exact Mass636.18
IUPAC Name6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(OC5OC(C(=O)O)C(O)C(O)C5O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C28H32N2O15/c1-27(42)7-5-4-6-8(44-26-20(36)18(34)19(35)21(45-26)25(40)41)9(7)15(31)10-12(27)17(33)13-14(30(2)3)16(32)11(24(29)39)23(38)28(13,43)22(10)37/h4-6,12-14,17-21,26,31,33-36,38,42-43H,1-3H3,(H2,29,39)(H,40,41)/t12-,13-,14+,17+,18?,19?,20?,21?,26?,27-,28+/m1/s1
InChIKeyVRKOAGGSNXGRRQ-UIRDDTGISA-N
XLogP-3.83
TPSA298.07 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 5-3.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54741844
(4aR,5S,5aS,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 157428286
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 170924184
(4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
CID 134081363
(4R,4aR,5R,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
CID 135391175
CID 171040264
CID 171040264
calcium;(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydride;dihydrate
CID 173079997
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid;dihydrate
CID 70476424
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxybutanedioic acid
CID 54747613
calcium bis((4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate)
CID 76966816
[9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate
CID 54683182
sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate
CID 54686002

Frequently Asked Questions

What is the IUPAC name of 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170455959) is 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(OC5OC(C(=O)O)C(O)C(O)C5O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VRKOAGGSNXGRRQ-UIRDDTGISA-N. The full InChI is InChI=1S/C28H32N2O15/c1-27(42)7-5-4-6-8(44-26-20(36)18(34)19(35)21(45-26)25(40)41)9(7)15(31)10-12(27)17(33)13-14(30(2)3)16(32)11(24(29)39)23(38)28(13,43)22(10)37/h4-6,12-14,17-21,26,31,33-36,38,42-43H,1-3H3,(H2,29,39)(H,40,41)/t12-,13-,14+,17+,18?,19?,20?,21?,26?,27-,28+/m1/s1.
What are the key properties of 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 636.56 g/mol, XLogP of -3.83, 5 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170455959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).