(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H29IN2O7 — CID 159885137

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 159885137) has the molecular formula C29H29IN2O7 and a molecular weight of 644.46 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 159885137
• Molecular Formula: C29H29IN2O7
• Molecular Weight: 644.46 g/mol
• Exact Mass: 644.10
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CCc5ccccc5)cc(I)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C29H29IN2O7/c1-32(2)22-17-11-15-10-16-18(30)12-14(9-8-13-6-4-3-5-7-13)23(33)20(16)24(34)19(15)26(36)29(17,39)27(37)21(25(22)35)28(31)38/h3-7,12,15,17,22,33-34,37,39H,8-11H2,1-2H3,(H2,31,38)/t15-,17-,22-,29-/m0/s1
• InChIKey: KFEDPIMUBGRWBB-OESRSHJRSA-N
• XLogP: 2.35
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.46
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 159885137) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CCc5ccccc5)cc(I)c4C[C@H]3C[C@@H]12.

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

The InChIKey is KFEDPIMUBGRWBB-OESRSHJRSA-N. The full InChI is InChI=1S/C29H29IN2O7/c1-32(2)22-17-11-15-10-16-18(30)12-14(9-8-13-6-4-3-5-7-13)23(33)20(16)24(34)19(15)26(36)29(17,39)27(37)21(25(22)35)28(31)38/h3-7,12,15,17,22,33-34,37,39H,8-11H2,1-2H3,(H2,31,38)/t15-,17-,22-,29-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 644.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-9-(2-phenylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 159885137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).