(4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C31H34N2O7 — CID 118015771

About (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 118015771) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 118015771
• Molecular Formula: C31H34N2O7
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5CC6C=CC=CC6C5)cc(N(C)C)c4C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C31H34N2O7/c1-15(34)24-23(35)11-20-8-18-9-21-22(32(2)3)10-19(14-33-12-16-6-4-5-7-17(16)13-33)27(36)26(21)28(37)25(18)30(39)31(20,40)29(24)38/h4-7,10,16-18,20,36-38,40H,8-9,11-14H2,1-3H3/t16?,17?,18-,20+,31-/m1/s1
• InChIKey: IBWXDAZRIGTCJL-IAGVVMGBSA-N
• XLogP: 2.77
• TPSA: 138.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 118015771) is (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5CC6C=CC=CC6C5)cc(N(C)C)c4C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The InChIKey is IBWXDAZRIGTCJL-IAGVVMGBSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-15(34)24-23(35)11-20-8-18-9-21-22(32(2)3)10-19(14-33-12-16-6-4-5-7-17(16)13-33)27(36)26(21)28(37)25(18)30(39)31(20,40)29(24)38/h4-7,10,16-18,20,36-38,40H,8-9,11-14H2,1-3H3/t16?,17?,18-,20+,31-/m1/s1.

What are the key properties of (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

(4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 546.62 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 118015771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).