(4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

C30H35N5O12S — CID 69200097

IUPAC(4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
SMILESCN(C)c1cc(NC(=O)c2ccc(N)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.O=S(=O)(O)O
InChIInChI=1S/C30H33N5O8.H2O4S/c1-34(2)18-11-17(33-29(42)12-5-7-14(31)8-6-12)23(36)20-15(18)9-13-10-16-22(35(3)4)25(38)21(28(32)41)27(40)30(16,43)26(39)19(13)24(20)37;1-5(2,3)4/h5-8,11,13,16,22,36-37,40,43H,9-10,31H2,1-4H3,(H2,32,41)(H,33,42);(H2,1,2,3,4)/t13?,16?,22-,30-;/m0./s1
InChIKeyQKCBETCDRHOGTF-DDEOAFAGSA-N
MW689.70 g/mol
LogP0.21
Rot. Bonds5

About (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

(4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (PubChem CID 69200097) has the molecular formula C30H35N5O12S and a molecular weight of 689.70 g/mol. Its IUPAC name is (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

Molecular Properties

Compound Name(4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
PubChem CID69200097
Molecular FormulaC30H35N5O12S
Molecular Weight689.70 g/mol
Exact Mass689.20
IUPAC Name(4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
SMILESCN(C)c1cc(NC(=O)c2ccc(N)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.O=S(=O)(O)O
InChIInChI=1S/C30H33N5O8.H2O4S/c1-34(2)18-11-17(33-29(42)12-5-7-14(31)8-6-12)23(36)20-15(18)9-13-10-16-22(35(3)4)25(38)21(28(32)41)27(40)30(16,43)26(39)19(13)24(20)37;1-5(2,3)4/h5-8,11,13,16,22,36-37,40,43H,9-10,31H2,1-4H3,(H2,32,41)(H,33,42);(H2,1,2,3,4)/t13?,16?,22-,30-;/m0./s1
InChIKeyQKCBETCDRHOGTF-DDEOAFAGSA-N
XLogP0.21
TPSA294.35 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.70
LogP ≤ 50.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163593987
(4R,4aS,5aR,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 131634028
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704423
(4S,12aR)-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54721252
(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69201798
(4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69200472
(4S)-9-[(2-bromoacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69199942
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54738166
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide
CID 169306355
S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate
CID 137476498
prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54719257
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
The IUPAC name of (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (CID 69200097) is (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.
What is the SMILES notation for (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
The canonical SMILES for (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is CN(C)c1cc(NC(=O)c2ccc(N)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.O=S(=O)(O)O.
What is the InChIKey of (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
The InChIKey is QKCBETCDRHOGTF-DDEOAFAGSA-N. The full InChI is InChI=1S/C30H33N5O8.H2O4S/c1-34(2)18-11-17(33-29(42)12-5-7-14(31)8-6-12)23(36)20-15(18)9-13-10-16-22(35(3)4)25(38)21(28(32)41)27(40)30(16,43)26(39)19(13)24(20)37;1-5(2,3)4/h5-8,11,13,16,22,36-37,40,43H,9-10,31H2,1-4H3,(H2,32,41)(H,33,42);(H2,1,2,3,4)/t13?,16?,22-,30-;/m0./s1.
What are the key properties of (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
(4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid has a molecular weight of 689.70 g/mol, XLogP of 0.21, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is sourced from PubChem (CID 69200097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).