(4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H31N3O7 — CID 140505539

About (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505539) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505539
• Molecular Formula: C30H31N3O7
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CC5CCCCC5)cc(-c5ncccn5)c4C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C30H31N3O7/c31-28(39)23-20(34)13-17-10-15-11-18-19(29-32-7-4-8-33-29)12-16(9-14-5-2-1-3-6-14)24(35)22(18)25(36)21(15)26(37)30(17,40)27(23)38/h4,7-8,12,14-15,17,35-36,38,40H,1-3,5-6,9-11,13H2,(H2,31,39)/t15-,17+,30+/m1/s1
• InChIKey: JAYLFXXLMPUMRK-IGWBVUALSA-N
• XLogP: 3.00
• TPSA: 183.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505539) is (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CC5CCCCC5)cc(-c5ncccn5)c4C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JAYLFXXLMPUMRK-IGWBVUALSA-N. The full InChI is InChI=1S/C30H31N3O7/c31-28(39)23-20(34)13-17-10-15-11-18-19(29-32-7-4-8-33-29)12-16(9-14-5-2-1-3-6-14)24(35)22(18)25(36)21(15)26(37)30(17,40)27(23)38/h4,7-8,12,14-15,17,35-36,38,40H,1-3,5-6,9-11,13H2,(H2,31,39)/t15-,17+,30+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 3.00, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).