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

C31H29N3O10 — CID 137476087

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

(4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476087) has the molecular formula C31H29N3O10 and a molecular weight of 603.58 g/mol. Its IUPAC name is (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476087
• Molecular Formula: C31H29N3O10
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.19
• IUPAC Name: (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@@H]1c2ccc(CN3C(=O)c4ccccc4C3=O)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
• InChI: InChI=1S/C31H29N3O10/c1-11-13-9-8-12(10-34-29(42)14-6-4-5-7-15(14)30(34)43)22(35)17(13)23(36)18-16(11)24(37)20-21(33(2)3)25(38)19(28(32)41)27(40)31(20,44)26(18)39/h4-9,11,16,20-21,24,35-37,40,44H,10H2,1-3H3,(H2,32,41)/t11-,16+,20+,21+,24+,31+/m1/s1
• InChIKey: JITGPJZRHHGUOK-TVRXUGSZSA-N
• XLogP: 0.29
• TPSA: 219.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476087) is (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1c2ccc(CN3C(=O)c4ccccc4C3=O)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 (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JITGPJZRHHGUOK-TVRXUGSZSA-N. The full InChI is InChI=1S/C31H29N3O10/c1-11-13-9-8-12(10-34-29(42)14-6-4-5-7-15(14)30(34)43)22(35)17(13)23(36)18-16(11)24(37)20-21(33(2)3)25(38)19(28(32)41)27(40)31(20,44)26(18)39/h4-9,11,16,20-21,24,35-37,40,44H,10H2,1-3H3,(H2,32,41)/t11-,16+,20+,21+,24+,31+/m1/s1.

What are the key properties of (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 603.58 g/mol, XLogP of 0.29, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).