(4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C34H37N5O8 — CID 10211573

About (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 10211573) has the molecular formula C34H37N5O8 and a molecular weight of 643.70 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 10211573
• Molecular Formula: C34H37N5O8
• Molecular Weight: 643.70 g/mol
• Exact Mass: 643.26
• IUPAC Name: (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(O)c2c1CC1CC3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C34H37N5O8/c1-38(2)22-14-21(37-33(46)36-20-11-7-9-15-8-5-6-10-17(15)20)27(40)24-18(22)12-16-13-19-26(39(3)4)29(42)25(32(35)45)31(44)34(19,47)30(43)23(16)28(24)41/h5-11,14,16,19,25-26,29,40-42,47H,12-13H2,1-4H3,(H2,35,45)(H2,36,37,46)/t16?,19?,25?,26-,29?,34-/m0/s1
• InChIKey: OQMRLDJCGJDHJH-ZBDMRQAUSA-N
• XLogP: 1.99
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.70
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 10211573) is (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(O)c2c1CC1CC3[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 (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is OQMRLDJCGJDHJH-ZBDMRQAUSA-N. The full InChI is InChI=1S/C34H37N5O8/c1-38(2)22-14-21(37-33(46)36-20-11-7-9-15-8-5-6-10-17(15)20)27(40)24-18(22)12-16-13-19-26(39(3)4)29(42)25(32(35)45)31(44)34(19,47)30(43)23(16)28(24)41/h5-11,14,16,19,25-26,29,40-42,47H,12-13H2,1-4H3,(H2,35,45)(H2,36,37,46)/t16?,19?,25?,26-,29?,34-/m0/s1.

What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 643.70 g/mol, XLogP of 1.99, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 10211573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).