[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate

C29H35N3O10 — CID 58632676

IUPAC[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate
SMILESC[C@H]1c2cccc(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](OC(=O)CCN3CCOCC3)[C@@H]21
InChIInChI=1S/C29H35N3O10/c1-13-14-5-4-6-15(33)18(14)23(35)19-17(13)25(42-16(34)7-8-32-9-11-41-12-10-32)21-22(31(2)3)24(36)20(28(30)39)27(38)29(21,40)26(19)37/h4-6,13,17,21-22,25,33,35,38,40H,7-12H2,1-3H3,(H2,30,39)/t13-,17+,21+,22-,25-,29-/m0/s1
InChIKeySZNVMIMZAMEPTB-ACSJZGOZSA-N
MW585.61 g/mol
LogP-0.23
Rot. Bonds6

About [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate

[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate (PubChem CID 58632676) has the molecular formula C29H35N3O10 and a molecular weight of 585.61 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate
PubChem CID58632676
Molecular FormulaC29H35N3O10
Molecular Weight585.61 g/mol
Exact Mass585.23
IUPAC Name[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate
SMILESC[C@H]1c2cccc(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](OC(=O)CCN3CCOCC3)[C@@H]21
InChIInChI=1S/C29H35N3O10/c1-13-14-5-4-6-15(33)18(14)23(35)19-17(13)25(42-16(34)7-8-32-9-11-41-12-10-32)21-22(31(2)3)24(36)20(28(30)39)27(38)29(21,40)26(19)37/h4-6,13,17,21-22,25,33,35,38,40H,7-12H2,1-3H3,(H2,30,39)/t13-,17+,21+,22-,25-,29-/m0/s1
InChIKeySZNVMIMZAMEPTB-ACSJZGOZSA-N
XLogP-0.23
TPSA200.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate?
The IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate (CID 58632676) is [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate.
What is the SMILES notation for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate?
The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate is C[C@H]1c2cccc(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](OC(=O)CCN3CCOCC3)[C@@H]21.
What is the InChIKey of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate?
The InChIKey is SZNVMIMZAMEPTB-ACSJZGOZSA-N. The full InChI is InChI=1S/C29H35N3O10/c1-13-14-5-4-6-15(33)18(14)23(35)19-17(13)25(42-16(34)7-8-32-9-11-41-12-10-32)21-22(31(2)3)24(36)20(28(30)39)27(38)29(21,40)26(19)37/h4-6,13,17,21-22,25,33,35,38,40H,7-12H2,1-3H3,(H2,30,39)/t13-,17+,21+,22-,25-,29-/m0/s1.
What are the key properties of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate?
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate has a molecular weight of 585.61 g/mol, XLogP of -0.23, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 58632676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).