(4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C35H36N2O7 — CID 91157686

About (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91157686) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91157686
• Molecular Formula: C35H36N2O7
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.25
• IUPAC Name: (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C5=CC=C(CNCc6ccccc6)C5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C35H36N2O7/c1-17(2)26-24-14-21-13-23-22(20-9-8-19(12-20)16-37-15-18-6-4-3-5-7-18)10-11-25(38)28(23)31(40)27(21)32(41)35(24,44)33(42)29(30(26)39)34(36)43/h3-11,17,21,24,26-27,29,37-38,44H,12-16H2,1-2H3,(H2,36,43)/t21-,24-,26-,27?,29?,35-/m0/s1
• InChIKey: LHEZWUVWFRYUPI-FUSJFIPHSA-N
• XLogP: 2.71
• TPSA: 163.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91157686) is (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C5=CC=C(CNCc6ccccc6)C5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is LHEZWUVWFRYUPI-FUSJFIPHSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-17(2)26-24-14-21-13-23-22(20-9-8-19(12-20)16-37-15-18-6-4-3-5-7-18)10-11-25(38)28(23)31(40)27(21)32(41)35(24,44)33(42)29(30(26)39)34(36)43/h3-11,17,21,24,26-27,29,37-38,44H,12-16H2,1-2H3,(H2,36,43)/t21-,24-,26-,27?,29?,35-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91157686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).