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

C34H40N2O7 — CID 91000392

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

(4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91000392) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is (4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91000392
• Molecular Formula: C34H40N2O7
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.28
• IUPAC Name: (4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(C5=CC=C(CCC6CCCCC6)C5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C34H40N2O7/c1-36(2)28-23-16-20-15-22-21(19-11-10-18(14-19)9-8-17-6-4-3-5-7-17)12-13-24(37)26(22)29(38)25(20)31(40)34(23,43)32(41)27(30(28)39)33(35)42/h10-13,17,20,23,25,27-28,37,43H,3-9,14-16H2,1-2H3,(H2,35,42)/t20-,23-,25?,27?,28?,34-/m1/s1
• InChIKey: WYNRYEHKCIVASB-YYVGTTIASA-N
• XLogP: 2.94
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91000392) is (4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-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 (4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(C5=CC=C(CCC6CCCCC6)C5)c4C[C@@H]3C[C@H]12.

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

The InChIKey is WYNRYEHKCIVASB-YYVGTTIASA-N. The full InChI is InChI=1S/C34H40N2O7/c1-36(2)28-23-16-20-15-22-21(19-11-10-18(14-19)9-8-17-6-4-3-5-7-17)12-13-24(37)26(22)29(38)25(20)31(40)34(23,43)32(41)27(30(28)39)33(35)42/h10-13,17,20,23,25,27-28,37,43H,3-9,14-16H2,1-2H3,(H2,35,42)/t20-,23-,25?,27?,28?,34-/m1/s1.

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

(4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-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 588.70 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-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 91000392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).