(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C34H39N3O9 — CID 123266040

About (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123266040) has the molecular formula C34H39N3O9 and a molecular weight of 633.70 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123266040
• Molecular Formula: C34H39N3O9
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.27
• IUPAC Name: (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]4[C@H](O)[C@H]2[C@@H]3C)cc1CN1CCCC1
• InChI: InChI=1S/C34H39N3O9/c1-15-18-8-9-19(16-7-10-20(46-4)17(13-16)14-37-11-5-6-12-37)27(38)22(18)28(39)23-21(15)29(40)25-26(36(2)3)30(41)24(33(35)44)32(43)34(25,45)31(23)42/h7-10,13,15,21,23-26,29,38,40,45H,5-6,11-12,14H2,1-4H3,(H2,35,44)/t15-,21+,23?,24?,25+,26-,29-,34-/m1/s1
• InChIKey: VELFRMOBQANKNW-DQSOEMMXSA-N
• XLogP: 0.67
• TPSA: 187.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
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 (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123266040) is (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]4[C@H](O)[C@H]2[C@@H]3C)cc1CN1CCCC1.

What is the InChIKey of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is VELFRMOBQANKNW-DQSOEMMXSA-N. The full InChI is InChI=1S/C34H39N3O9/c1-15-18-8-9-19(16-7-10-20(46-4)17(13-16)14-37-11-5-6-12-37)27(38)22(18)28(39)23-21(15)29(40)25-26(36(2)3)30(41)24(33(35)44)32(43)34(25,45)31(23)42/h7-10,13,15,21,23-26,29,38,40,45H,5-6,11-12,14H2,1-4H3,(H2,35,44)/t15-,21+,23?,24?,25+,26-,29-,34-/m1/s1.

What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 633.70 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123266040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).