(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid

C21H21ClN2O10S — CID 90950296

IUPAC(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(S(=O)(=O)O)cc(Cl)c4CC3C[C@@H]12
InChIInChI=1S/C21H21ClN2O10S/c1-24(2)14-8-4-6-3-7-9(22)5-10(35(32,33)34)15(25)12(7)16(26)11(6)18(28)21(8,31)19(29)13(17(14)27)20(23)30/h5-6,8,11,13-14,25,31H,3-4H2,1-2H3,(H2,23,30)(H,32,33,34)/t6?,8-,11?,13?,14-,21-/m0/s1
InChIKeyAPCKPHBBEISIEJ-WMIGAHNPSA-N
MW528.92 g/mol
LogP-1.23
Rot. Bonds3

About (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid

(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid (PubChem CID 90950296) has the molecular formula C21H21ClN2O10S and a molecular weight of 528.92 g/mol. Its IUPAC name is (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid.

Molecular Properties

Compound Name(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid
PubChem CID90950296
Molecular FormulaC21H21ClN2O10S
Molecular Weight528.92 g/mol
Exact Mass528.06
IUPAC Name(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(S(=O)(=O)O)cc(Cl)c4CC3C[C@@H]12
InChIInChI=1S/C21H21ClN2O10S/c1-24(2)14-8-4-6-3-7-9(22)5-10(35(32,33)34)15(25)12(7)16(26)11(6)18(28)21(8,31)19(29)13(17(14)27)20(23)30/h5-6,8,11,13-14,25,31H,3-4H2,1-2H3,(H2,23,30)(H,32,33,34)/t6?,8-,11?,13?,14-,21-/m0/s1
InChIKeyAPCKPHBBEISIEJ-WMIGAHNPSA-N
XLogP-1.23
TPSA209.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.92
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509
(4S,4aS,5aR,12aS)-9-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886042
(4S,12aS)-9-amino-7-(tert-butylamino)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57006026
(4S,12aS)-8-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57299995
(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(2-methylpropyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57279616
(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123163463
(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
CID 123625214
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91576589
(4S,4aS,5aR,12aS)-9-cyano-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91415514
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10300048
(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56987979

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid?
The IUPAC name of (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid (CID 90950296) is (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid.
What is the SMILES notation for (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid?
The canonical SMILES for (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(S(=O)(=O)O)cc(Cl)c4CC3C[C@@H]12.
What is the InChIKey of (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid?
The InChIKey is APCKPHBBEISIEJ-WMIGAHNPSA-N. The full InChI is InChI=1S/C21H21ClN2O10S/c1-24(2)14-8-4-6-3-7-9(22)5-10(35(32,33)34)15(25)12(7)16(26)11(6)18(28)21(8,31)19(29)13(17(14)27)20(23)30/h5-6,8,11,13-14,25,31H,3-4H2,1-2H3,(H2,23,30)(H,32,33,34)/t6?,8-,11?,13?,14-,21-/m0/s1.
What are the key properties of (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid?
(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid has a molecular weight of 528.92 g/mol, XLogP of -1.23, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid is sourced from PubChem (CID 90950296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).