(4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate

C36H46N2O9 — CID 91252450

About (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate

(4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate (PubChem CID 91252450) has the molecular formula C36H46N2O9 and a molecular weight of 650.77 g/mol. Its IUPAC name is (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate
• PubChem CID: 91252450
• Molecular Formula: C36H46N2O9
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.32
• IUPAC Name: (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate
• SMILES: Cc1ccc(OC(=O)NCc2cc(C(C)C)c3c(c2O)C(=O)[C@@H]2C(O)[C@@]4(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]4(C)C[C@@]2(C)C3)cc1
• InChI: InChI=1S/C36H46N2O9/c1-16(2)21-12-19(14-38-33(45)47-20-10-8-18(5)9-11-20)27(39)23-22(21)13-34(6)15-35(7)25(17(3)4)29(41)24(32(37)44)30(42)36(35,46)31(43)26(34)28(23)40/h8-12,16-17,24-26,29,31,39,41,43,46H,13-15H2,1-7H3,(H2,37,44)(H,38,45)/t24-,25+,26-,29?,31?,34-,35-,36+/m1/s1
• InChIKey: QVFQITQULGWQRS-YZZOGTRISA-N
• XLogP: 3.29
• TPSA: 196.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate?

The IUPAC name of (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate (CID 91252450) is (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate.

What is the SMILES notation for (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate?

The canonical SMILES for (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate is Cc1ccc(OC(=O)NCc2cc(C(C)C)c3c(c2O)C(=O)[C@@H]2C(O)[C@@]4(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]4(C)C[C@@]2(C)C3)cc1.

What is the InChIKey of (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate?

The InChIKey is QVFQITQULGWQRS-YZZOGTRISA-N. The full InChI is InChI=1S/C36H46N2O9/c1-16(2)21-12-19(14-38-33(45)47-20-10-8-18(5)9-11-20)27(39)23-22(21)13-34(6)15-35(7)25(17(3)4)29(41)24(32(37)44)30(42)36(35,46)31(43)26(34)28(23)40/h8-12,16-17,24-26,29,31,39,41,43,46H,13-15H2,1-7H3,(H2,37,44)(H,38,45)/t24-,25+,26-,29?,31?,34-,35-,36+/m1/s1.

What are the key properties of (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate?

(4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate has a molecular weight of 650.77 g/mol, XLogP of 3.29, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate is sourced from PubChem (CID 91252450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).