(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C34H40N4O8 — CID 90957561

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90957561) has the molecular formula C34H40N4O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90957561
• Molecular Formula: C34H40N4O8
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.28
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1CN1CCN(C)CC1
• InChI: InChI=1S/C34H40N4O8/c1-36(2)28-22-15-18-14-21-20(17-5-8-24(46-4)19(13-17)16-38-11-9-37(3)10-12-38)6-7-23(39)26(21)29(40)25(18)31(42)34(22,45)32(43)27(30(28)41)33(35)44/h5-8,13,18,22,25,27-28,39,45H,9-12,14-16H2,1-4H3,(H2,35,44)/t18-,22-,25?,27?,28-,34-/m0/s1
• InChIKey: YUOSDHJMPDEPFG-UWDMADASSA-N
• XLogP: 0.29
• TPSA: 170.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90957561) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1CN1CCN(C)CC1.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is YUOSDHJMPDEPFG-UWDMADASSA-N. The full InChI is InChI=1S/C34H40N4O8/c1-36(2)28-22-15-18-14-21-20(17-5-8-24(46-4)19(13-17)16-38-11-9-37(3)10-12-38)6-7-23(39)26(21)29(40)25(18)31(42)34(22,45)32(43)27(30(28)41)33(35)44/h5-8,13,18,22,25,27-28,39,45H,9-12,14-16H2,1-4H3,(H2,35,44)/t18-,22-,25?,27?,28-,34-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 632.71 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90957561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).