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

C28H32N6O9 — CID 67550904

IUPAC(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(NC(=O)CNCc3ncc[nH]3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C28H32N6O9/c1-10-11-4-5-12(33-14(35)9-30-8-13-31-6-7-32-13)21(36)16(11)22(37)17-15(10)23(38)19-20(34(2)3)24(39)18(27(29)42)26(41)28(19,43)25(17)40/h4-7,10,15,19-20,23,30,36-38,41,43H,8-9H2,1-3H3,(H2,29,42)(H,31,32)(H,33,35)/t10?,15?,19?,20-,23?,28-/m0/s1
InChIKeyYMTCLUBSSWATRV-MWVCVLGCSA-N
MW596.60 g/mol
LogP-1.05
Rot. Bonds7

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

(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67550904) has the molecular formula C28H32N6O9 and a molecular weight of 596.60 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67550904
Molecular FormulaC28H32N6O9
Molecular Weight596.60 g/mol
Exact Mass596.22
IUPAC Name(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(NC(=O)CNCc3ncc[nH]3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C28H32N6O9/c1-10-11-4-5-12(33-14(35)9-30-8-13-31-6-7-32-13)21(36)16(11)22(37)17-15(10)23(38)19-20(34(2)3)24(39)18(27(29)42)26(41)28(19,43)25(17)40/h4-7,10,15,19-20,23,30,36-38,41,43H,8-9H2,1-3H3,(H2,29,42)(H,31,32)(H,33,35)/t10?,15?,19?,20-,23?,28-/m0/s1
InChIKeyYMTCLUBSSWATRV-MWVCVLGCSA-N
XLogP-1.05
TPSA251.43 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 5-1.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67550904) is (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2ccc(NC(=O)CNCc3ncc[nH]3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is YMTCLUBSSWATRV-MWVCVLGCSA-N. The full InChI is InChI=1S/C28H32N6O9/c1-10-11-4-5-12(33-14(35)9-30-8-13-31-6-7-32-13)21(36)16(11)22(37)17-15(10)23(38)19-20(34(2)3)24(39)18(27(29)42)26(41)28(19,43)25(17)40/h4-7,10,15,19-20,23,30,36-38,41,43H,8-9H2,1-3H3,(H2,29,42)(H,31,32)(H,33,35)/t10?,15?,19?,20-,23?,28-/m0/s1.
What are the key properties of (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 596.60 g/mol, XLogP of -1.05, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67550904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).