(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H33N3O8 — CID 10231420

About (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10231420) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 10231420
• Molecular Formula: C30H33N3O8
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H33N3O8/c1-32(2)24-18-12-14-11-17-16(20-8-5-15(41-20)13-33-9-3-4-10-33)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39/h5-8,14,18,21,23-24,34,40H,3-4,9-13H2,1-2H3,(H2,31,39)/t14-,18-,21?,23?,24+,30-/m0/s1
• InChIKey: RBEQSGGIISXCQY-AERUKOKWSA-N
• XLogP: 0.72
• TPSA: 171.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10231420) is (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is RBEQSGGIISXCQY-AERUKOKWSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-32(2)24-18-12-14-11-17-16(20-8-5-15(41-20)13-33-9-3-4-10-33)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39/h5-8,14,18,21,23-24,34,40H,3-4,9-13H2,1-2H3,(H2,31,39)/t14-,18-,21?,23?,24+,30-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 563.61 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10231420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).