[(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

C28H36N2O9S — CID 69473613

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

[(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (PubChem CID 69473613) has the molecular formula C28H36N2O9S and a molecular weight of 576.67 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

Molecular Properties

• Compound Name: [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• PubChem CID: 69473613
• Molecular Formula: C28H36N2O9S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.21
• IUPAC Name: [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• SMILES: CCCSC[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)CC)[C@@H]21
• InChI: InChI=1S/C28H36N2O9S/c1-5-10-40-11-13-12-8-7-9-14(31)16(12)22(33)18-17(13)24(39-15(32)6-2)20-21(30(3)4)23(34)19(27(29)37)26(36)28(20,38)25(18)35/h7-9,13,17,20-21,24,27,31,33,36-38H,5-6,10-11,29H2,1-4H3/t13-,17+,20+,21-,24-,27?,28-/m0/s1
• InChIKey: SRDAFWTYKAPWLI-GERANXPHSA-N
• XLogP: 1.37
• TPSA: 190.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (CID 69473613) is [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

What is the SMILES notation for [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is CCCSC[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)CC)[C@@H]21.

What is the InChIKey of [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The InChIKey is SRDAFWTYKAPWLI-GERANXPHSA-N. The full InChI is InChI=1S/C28H36N2O9S/c1-5-10-40-11-13-12-8-7-9-14(31)16(12)22(33)18-17(13)24(39-15(32)6-2)20-21(30(3)4)23(34)19(27(29)37)26(36)28(20,38)25(18)35/h7-9,13,17,20-21,24,27,31,33,36-38H,5-6,10-11,29H2,1-4H3/t13-,17+,20+,21-,24-,27?,28-/m0/s1.

What are the key properties of [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

[(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate has a molecular weight of 576.67 g/mol, XLogP of 1.37, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is sourced from PubChem (CID 69473613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).