1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine

C28H40N6O7 — CID 69474641

About 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine

1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine (PubChem CID 69474641) has the molecular formula C28H40N6O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine
• PubChem CID: 69474641
• Molecular Formula: C28H40N6O7
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.30
• IUPAC Name: 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine
• SMILES: CC(C)C/N=C(\N)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C28H40N6O7/c1-11(2)10-31-27(30)32-15-9-16(33(3)4)13-7-12-8-14-20(34(5)6)23(37)19(26(29)40)25(39)28(14,41)24(38)17(12)22(36)18(13)21(15)35/h9,11-12,14,20,26,35-36,39-41H,7-8,10,29H2,1-6H3,(H3,30,31,32)/t12-,14-,20-,26?,28-/m0/s1
• InChIKey: OMCKPMCRPVPJSZ-TXSLUWDLSA-N
• XLogP: 0.20
• TPSA: 218.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine?

The IUPAC name of 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine (CID 69474641) is 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine.

What is the SMILES notation for 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine?

The canonical SMILES for 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine?

The InChIKey is OMCKPMCRPVPJSZ-TXSLUWDLSA-N. The full InChI is InChI=1S/C28H40N6O7/c1-11(2)10-31-27(30)32-15-9-16(33(3)4)13-7-12-8-14-20(34(5)6)23(37)19(26(29)40)25(39)28(14,41)24(38)17(12)22(36)18(13)21(15)35/h9,11-12,14,20,26,35-36,39-41H,7-8,10,29H2,1-6H3,(H3,30,31,32)/t12-,14-,20-,26?,28-/m0/s1.

What are the key properties of 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine?

1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine has a molecular weight of 572.66 g/mol, XLogP of 0.20, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5aR,6aS,7S,10aR)-9-[amino(hydroxy)methyl]-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 69474641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).