methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate

C30H27IN2O11 — CID 134184800

About methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate

methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate (PubChem CID 134184800) has the molecular formula C30H27IN2O11 and a molecular weight of 718.45 g/mol. Its IUPAC name is methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate
• PubChem CID: 134184800
• Molecular Formula: C30H27IN2O11
• Molecular Weight: 718.45 g/mol
• Exact Mass: 718.07
• IUPAC Name: methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate
• SMILES: COC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(OI)C(=O)C2=C3O)c1
• InChI: InChI=1S/C30H27IN2O11/c1-43-29(42)18(11-34)33-28(41)13-4-2-3-12(7-13)16-5-6-19(35)22-17(16)9-14-8-15-10-20(36)23(27(32)40)26(39)30(15,44-31)25(38)21(14)24(22)37/h2-7,14-15,18,34-35,37,39H,8-11H2,1H3,(H2,32,40)(H,33,41)/t14-,15+,18?,30+/m1/s1
• InChIKey: DDAHLCSZWDCUGU-HESPDLDGSA-N
• XLogP: 1.73
• TPSA: 222.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.45
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate?

The IUPAC name of methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate (CID 134184800) is methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate?

The canonical SMILES for methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(OI)C(=O)C2=C3O)c1.

What is the InChIKey of methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate?

The InChIKey is DDAHLCSZWDCUGU-HESPDLDGSA-N. The full InChI is InChI=1S/C30H27IN2O11/c1-43-29(42)18(11-34)33-28(41)13-4-2-3-12(7-13)16-5-6-19(35)22-17(16)9-14-8-15-10-20(36)23(27(32)40)26(39)30(15,44-31)25(38)21(14)24(22)37/h2-7,14-15,18,34-35,37,39H,8-11H2,1H3,(H2,32,40)(H,33,41)/t14-,15+,18?,30+/m1/s1.

What are the key properties of methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate?

methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate has a molecular weight of 718.45 g/mol, XLogP of 1.73, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 134184800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).