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

C32H36N2O8 — CID 91444917

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

(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91444917) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91444917
• Molecular Formula: C32H36N2O8
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.25
• IUPAC Name: (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-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(CC6CCCCC6)o5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C32H36N2O8/c1-34(2)26-20-14-16-13-19-18(22-11-8-17(42-22)12-15-6-4-3-5-7-15)9-10-21(35)24(19)27(36)23(16)29(38)32(20,41)30(39)25(28(26)37)31(33)40/h8-11,15-16,20,23,25-26,35,41H,3-7,12-14H2,1-2H3,(H2,33,40)/t16-,20-,23?,25?,26-,32-/m0/s1
• InChIKey: YNWXKMZCELRSMH-ZYLYELKCSA-N
• XLogP: 2.25
• TPSA: 168.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91444917) is (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-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(CC6CCCCC6)o5)c4C[C@H]3C[C@@H]12.

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

The InChIKey is YNWXKMZCELRSMH-ZYLYELKCSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-34(2)26-20-14-16-13-19-18(22-11-8-17(42-22)12-15-6-4-3-5-7-15)9-10-21(35)24(19)27(36)23(16)29(38)32(20,41)30(39)25(28(26)37)31(33)40/h8-11,15-16,20,23,25-26,35,41H,3-7,12-14H2,1-2H3,(H2,33,40)/t16-,20-,23?,25?,26-,32-/m0/s1.

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

(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91444917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).