(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H34N2O8 — CID 177229114

About (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229114) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229114
• Molecular Formula: C28H34N2O8
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.23
• IUPAC Name: (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1(C)CC(N[C@H]2C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C4=C(O)c5c(O)cccc5C[C@H]4C[C@@H]23)CC(C)(C)O1
• InChI: InChI=1S/C28H34N2O8/c1-26(2)10-14(11-27(3,4)38-26)30-20-15-9-13-8-12-6-5-7-16(31)17(12)21(32)18(13)23(34)28(15,37)24(35)19(22(20)33)25(29)36/h5-7,13-15,20,30-32,35,37H,8-11H2,1-4H3,(H2,29,36)/t13-,15-,20+,28-/m0/s1
• InChIKey: NNEBKRSJKXFZAV-VVYOHOQKSA-N
• XLogP: 1.73
• TPSA: 179.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	6
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 (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229114) is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1(C)CC(N[C@H]2C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C4=C(O)c5c(O)cccc5C[C@H]4C[C@@H]23)CC(C)(C)O1.

What is the InChIKey of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NNEBKRSJKXFZAV-VVYOHOQKSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-26(2)10-14(11-27(3,4)38-26)30-20-15-9-13-8-12-6-5-7-16(31)17(12)21(32)18(13)23(34)28(15,37)24(35)19(22(20)33)25(29)36/h5-7,13-15,20,30-32,35,37H,8-11H2,1-4H3,(H2,29,36)/t13-,15-,20+,28-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 526.59 g/mol, XLogP of 1.73, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).