(4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C29H26N2O10 — CID 91515713

About (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91515713) has the molecular formula C29H26N2O10 and a molecular weight of 562.53 g/mol. Its IUPAC name is (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 91515713
• Molecular Formula: C29H26N2O10
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.16
• IUPAC Name: (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4C(=Cc4ccc5c(c4)OCO5)[C@H]3[C@H](O)[C@@H]12
• InChI: InChI=1S/C29H26N2O10/c1-31(2)22-21-24(34)18-13(8-11-6-7-15-16(9-11)41-10-40-15)12-4-3-5-14(32)17(12)23(33)19(18)26(36)29(21,39)27(37)20(25(22)35)28(30)38/h3-9,18-22,24,32,34,39H,10H2,1-2H3,(H2,30,38)/t18-,19?,20?,21-,22+,24+,29+/m1/s1
• InChIKey: IJCGGVQKCIGRKW-SRMYRTQESA-N
• XLogP: -0.44
• TPSA: 193.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91515713) is (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4C(=Cc4ccc5c(c4)OCO5)[C@H]3[C@H](O)[C@@H]12.

What is the InChIKey of (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IJCGGVQKCIGRKW-SRMYRTQESA-N. The full InChI is InChI=1S/C29H26N2O10/c1-31(2)22-21-24(34)18-13(8-11-6-7-15-16(9-11)41-10-40-15)12-4-3-5-14(32)17(12)23(33)19(18)26(36)29(21,39)27(37)20(25(22)35)28(30)38/h3-9,18-22,24,32,34,39H,10H2,1-2H3,(H2,30,38)/t18-,19?,20?,21-,22+,24+,29+/m1/s1.

What are the key properties of (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 562.53 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91515713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).