(4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H34N2O8 — CID 91513683

About (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91513683) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91513683
• Molecular Formula: C32H34N2O8
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.23
• IUPAC Name: (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C=C(COC)Cc1cccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)c1
• InChI: InChI=1S/C32H34N2O8/c1-15(14-42-4)10-16-6-5-7-17(11-16)19-8-9-22(35)24-20(19)12-18-13-21-26(34(2)3)28(37)25(31(33)40)30(39)32(21,41)29(38)23(18)27(24)36/h5-9,11,18,21,23,25-26,35,41H,1,10,12-14H2,2-4H3,(H2,33,40)/t18-,21-,23?,25?,26?,32-/m1/s1
• InChIKey: GVFMNRMCRALTDI-JJEWGWNYSA-N
• XLogP: 1.28
• TPSA: 164.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91513683) is (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C=C(COC)Cc1cccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)c1.

What is the InChIKey of (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is GVFMNRMCRALTDI-JJEWGWNYSA-N. The full InChI is InChI=1S/C32H34N2O8/c1-15(14-42-4)10-16-6-5-7-17(11-16)19-8-9-22(35)24-20(19)12-18-13-21-26(34(2)3)28(37)25(31(33)40)30(39)32(21,41)29(38)23(18)27(24)36/h5-9,11,18,21,23,25-26,35,41H,1,10,12-14H2,2-4H3,(H2,33,40)/t18-,21-,23?,25?,26?,32-/m1/s1.

What are the key properties of (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91513683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).