[[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate

C40H49N5O12 — CID 91215843

About [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate

[[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate (PubChem CID 91215843) has the molecular formula C40H49N5O12 and a molecular weight of 791.85 g/mol. Its IUPAC name is [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate.

Molecular Properties

• Compound Name: [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate
• PubChem CID: 91215843
• Molecular Formula: C40H49N5O12
• Molecular Weight: 791.85 g/mol
• Exact Mass: 791.34
• IUPAC Name: [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate
• SMILES: Cc1cccc(C)c1C(=O)OCOC(=O)N(CC(=O)Nc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)C(C)(C)C
• InChI: InChI=1S/C40H49N5O12/c1-18-11-10-12-19(2)26(18)37(53)56-17-57-38(54)45(39(3,4)5)16-25(46)42-23-15-24(43(6)7)21-13-20-14-22-30(44(8)9)33(49)29(36(41)52)35(51)40(22,55)34(50)27(20)32(48)28(21)31(23)47/h10-12,15,20,22,27,29-30,47,55H,13-14,16-17H2,1-9H3,(H2,41,52)(H,42,46)/t20-,22-,27?,29?,30-,40-/m0/s1
• InChIKey: ZMUBUUWRAMEFOJ-BLUXNIFASA-N
• XLogP: 1.54
• TPSA: 243.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.85
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate?

The IUPAC name of [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate (CID 91215843) is [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate.

What is the SMILES notation for [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate?

The canonical SMILES for [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCOC(=O)N(CC(=O)Nc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)C(C)(C)C.

What is the InChIKey of [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate?

The InChIKey is ZMUBUUWRAMEFOJ-BLUXNIFASA-N. The full InChI is InChI=1S/C40H49N5O12/c1-18-11-10-12-19(2)26(18)37(53)56-17-57-38(54)45(39(3,4)5)16-25(46)42-23-15-24(43(6)7)21-13-20-14-22-30(44(8)9)33(49)29(36(41)52)35(51)40(22,55)34(50)27(20)32(48)28(21)31(23)47/h10-12,15,20,22,27,29-30,47,55H,13-14,16-17H2,1-9H3,(H2,41,52)(H,42,46)/t20-,22-,27?,29?,30-,40-/m0/s1.

What are the key properties of [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate?

[[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate has a molecular weight of 791.85 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate is sourced from PubChem (CID 91215843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).