(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H29ClN2O8 — CID 126596519

About (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126596519) has the molecular formula C25H29ClN2O8 and a molecular weight of 520.97 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126596519
• Molecular Formula: C25H29ClN2O8
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.16
• IUPAC Name: (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)OCCNCc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C25H29ClN2O8/c1-10(2)36-4-3-28-9-12-7-15(29)18-14(20(12)26)6-11-5-13-8-16(30)19(24(27)34)23(33)25(13,35)22(32)17(11)21(18)31/h7,10-11,13,28-29,31,33,35H,3-6,8-9H2,1-2H3,(H2,27,34)/t11?,13-,25-/m0/s1
• InChIKey: NAKRUPCDGJPEDG-FGMKXDQUSA-N
• XLogP: 1.59
• TPSA: 179.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126596519) is (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)OCCNCc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NAKRUPCDGJPEDG-FGMKXDQUSA-N. The full InChI is InChI=1S/C25H29ClN2O8/c1-10(2)36-4-3-28-9-12-7-15(29)18-14(20(12)26)6-11-5-13-8-16(30)19(24(27)34)23(33)25(13,35)22(32)17(11)21(18)31/h7,10-11,13,28-29,31,33,35H,3-6,8-9H2,1-2H3,(H2,27,34)/t11?,13-,25-/m0/s1.

What are the key properties of (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 520.97 g/mol, XLogP of 1.59, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126596519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).