(4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H41N3O8 — CID 167335825

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

(4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 167335825) has the molecular formula C32H41N3O8 and a molecular weight of 595.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 167335825
• Molecular Formula: C32H41N3O8
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.29
• IUPAC Name: (4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1c([C@@H]2CCCN2C2CCCCCCC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C32H41N3O8/c1-43-28-17(20-10-7-11-35(20)16-8-5-3-2-4-6-9-16)14-21(36)23-18(28)12-15-13-19-25(33)27(38)24(31(34)41)30(40)32(19,42)29(39)22(15)26(23)37/h14-16,19-20,25,36-37,40,42H,2-13,33H2,1H3,(H2,34,41)/t15-,19-,20-,25-,32-/m0/s1
• InChIKey: AHXYQCVGXIRFIP-BXOJRISZSA-N
• XLogP: 2.62
• TPSA: 196.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 167335825) is (4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1c([C@@H]2CCCN2C2CCCCCCC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is AHXYQCVGXIRFIP-BXOJRISZSA-N. The full InChI is InChI=1S/C32H41N3O8/c1-43-28-17(20-10-7-11-35(20)16-8-5-3-2-4-6-9-16)14-21(36)23-18(28)12-15-13-19-25(33)27(38)24(31(34)41)30(40)32(19,42)29(39)22(15)26(23)37/h14-16,19-20,25,36-37,40,42H,2-13,33H2,1H3,(H2,34,41)/t15-,19-,20-,25-,32-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 595.69 g/mol, XLogP of 2.62, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 167335825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).