(4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C28H30N2O8 — CID 59925412

About (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 59925412) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 59925412
• Molecular Formula: C28H30N2O8
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.20
• IUPAC Name: (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C(Cc4ccccc4)C3[C@H](O)C12
• InChI: InChI=1S/C28H30N2O8/c1-30(2)21-20-23(33)17-14(11-12-7-4-3-5-8-12)13-9-6-10-15(31)16(13)22(32)18(17)25(35)28(20,38)26(36)19(24(21)34)27(29)37/h3-10,14,17,19-21,23-24,31-34,38H,11H2,1-2H3,(H2,29,37)/t14?,17?,19?,20?,21?,23-,24?,28-/m0/s1
• InChIKey: SMYWHZFJEOZMIS-JMFGLMTMSA-N
• XLogP: -0.12
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 59925412) is (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)C1C(O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C(Cc4ccccc4)C3[C@H](O)C12.

What is the InChIKey of (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is SMYWHZFJEOZMIS-JMFGLMTMSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-30(2)21-20-23(33)17-14(11-12-7-4-3-5-8-12)13-9-6-10-15(31)16(13)22(32)18(17)25(35)28(20,38)26(36)19(24(21)34)27(29)37/h3-10,14,17,19-21,23-24,31-34,38H,11H2,1-2H3,(H2,29,37)/t14?,17?,19?,20?,21?,23-,24?,28-/m0/s1.

What are the key properties of (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 522.55 g/mol, XLogP of -0.12, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 59925412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).