(1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C29H42N4O7 — CID 69479397

About (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 69479397) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 69479397
• Molecular Formula: C29H42N4O7
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.31
• IUPAC Name: (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H42N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,27,31,34-35,38-40H,8-9,11-12,30H2,1-7H3/t13-,16-,21-,27?,29-/m0/s1
• InChIKey: FCPCIQKMMBPSSE-YXLNEFDRSA-N
• XLogP: 0.96
• TPSA: 179.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 69479397) is (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The InChIKey is FCPCIQKMMBPSSE-YXLNEFDRSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,27,31,34-35,38-40H,8-9,11-12,30H2,1-7H3/t13-,16-,21-,27?,29-/m0/s1.

What are the key properties of (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

(1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 558.68 g/mol, XLogP of 0.96, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,11aR,12aS)-3-[amino(hydroxy)methyl]-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 69479397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).