(4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H31N5O8 — CID 137476165

IUPAC(4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(Nc3ncc(-c4ccccc4)[nH]3)c(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/C31H31N5O8/c1-12-14-9-10-15(34-30-33-11-16(35-30)13-7-5-4-6-8-13)23(37)18(14)24(38)19-17(12)25(39)21-22(36(2)3)26(40)20(29(32)43)28(42)31(21,44)27(19)41/h4-12,17,21-22,25,37-39,42,44H,1-3H3,(H2,32,43)(H2,33,34,35)/t12-,17-,21+,22-,25+,31-/m1/s1
InChIKeyCKYDDQDLDDGFMZ-REXBIANRSA-N
MW601.62 g/mol
LogP1.63
Rot. Bonds5

About (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476165) has the molecular formula C31H31N5O8 and a molecular weight of 601.62 g/mol. Its IUPAC name is (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID137476165
Molecular FormulaC31H31N5O8
Molecular Weight601.62 g/mol
Exact Mass601.22
IUPAC Name(4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(Nc3ncc(-c4ccccc4)[nH]3)c(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/C31H31N5O8/c1-12-14-9-10-15(34-30-33-11-16(35-30)13-7-5-4-6-8-13)23(37)18(14)24(38)19-17(12)25(39)21-22(36(2)3)26(40)20(29(32)43)28(42)31(21,44)27(19)41/h4-12,17,21-22,25,37-39,42,44H,1-3H3,(H2,32,43)(H2,33,34,35)/t12-,17-,21+,22-,25+,31-/m1/s1
InChIKeyCKYDDQDLDDGFMZ-REXBIANRSA-N
XLogP1.63
TPSA222.33 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 51.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476165) is (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1c2ccc(Nc3ncc(-c4ccccc4)[nH]3)c(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,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CKYDDQDLDDGFMZ-REXBIANRSA-N. The full InChI is InChI=1S/C31H31N5O8/c1-12-14-9-10-15(34-30-33-11-16(35-30)13-7-5-4-6-8-13)23(37)18(14)24(38)19-17(12)25(39)21-22(36(2)3)26(40)20(29(32)43)28(42)31(21,44)27(19)41/h4-12,17,21-22,25,37-39,42,44H,1-3H3,(H2,32,43)(H2,33,34,35)/t12-,17-,21+,22-,25+,31-/m1/s1.
What are the key properties of (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 601.62 g/mol, XLogP of 1.63, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).