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

C31H33ClN2O7 — CID 126597928

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

(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126597928) has the molecular formula C31H33ClN2O7 and a molecular weight of 581.07 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126597928
• Molecular Formula: C31H33ClN2O7
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.20
• IUPAC Name: (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC(C)(C)c1ccccc1
• InChI: InChI=1S/C31H33ClN2O7/c1-30(2,17-7-5-4-6-8-17)14-34(3)13-16-11-20(35)23-19(25(16)32)10-15-9-18-12-21(36)24(29(33)40)28(39)31(18,41)27(38)22(15)26(23)37/h4-8,11,15,18,35,37,39,41H,9-10,12-14H2,1-3H3,(H2,33,40)/t15?,18-,31-/m0/s1
• InChIKey: JFNVTZDMFKUVTD-VJWVPQJSSA-N
• XLogP: 3.49
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126597928) is (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC(C)(C)c1ccccc1.

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

The InChIKey is JFNVTZDMFKUVTD-VJWVPQJSSA-N. The full InChI is InChI=1S/C31H33ClN2O7/c1-30(2,17-7-5-4-6-8-17)14-34(3)13-16-11-20(35)23-19(25(16)32)10-15-9-18-12-21(36)24(29(33)40)28(39)31(18,41)27(38)22(15)26(23)37/h4-8,11,15,18,35,37,39,41H,9-10,12-14H2,1-3H3,(H2,33,40)/t15?,18-,31-/m0/s1.

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

(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 581.07 g/mol, XLogP of 3.49, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126597928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).