[[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 4-methoxybenzoate

C39H47N5O13 — CID 91495164

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 4-methoxybenzoate

[[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 4-methoxybenzoate (PubChem CID 91495164) has the molecular formula C39H47N5O13 and a molecular weight of 793.83 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 4-methoxybenzoate.

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 4-methoxybenzoate
• PubChem CID: 91495164
• Molecular Formula: C39H47N5O13
• Molecular Weight: 793.83 g/mol
• Exact Mass: 793.32
• 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 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OCOC(=O)N(CC(=O)Nc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C(C)(C)C)cc1
• InChI: InChI=1S/C39H47N5O13/c1-38(2,3)44(37(53)57-17-56-36(52)18-9-11-20(55-8)12-10-18)16-25(45)41-23-15-24(42(4)5)21-13-19-14-22-29(43(6)7)32(48)28(35(40)51)34(50)39(22,54)33(49)26(19)31(47)27(21)30(23)46/h9-12,15,19,22,26,28-29,46,54H,13-14,16-17H2,1-8H3,(H2,40,51)(H,41,45)/t19-,22-,26?,28?,29-,39-/m0/s1
• InChIKey: CUFYGRHJLIVVJC-QMRVYHDTSA-N
• XLogP: 0.93
• TPSA: 252.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.83
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 4-methoxybenzoate?

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 4-methoxybenzoate (CID 91495164) 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 4-methoxybenzoate.

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 4-methoxybenzoate?

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 4-methoxybenzoate is COc1ccc(C(=O)OCOC(=O)N(CC(=O)Nc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C(C)(C)C)cc1.

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 4-methoxybenzoate?

The InChIKey is CUFYGRHJLIVVJC-QMRVYHDTSA-N. The full InChI is InChI=1S/C39H47N5O13/c1-38(2,3)44(37(53)57-17-56-36(52)18-9-11-20(55-8)12-10-18)16-25(45)41-23-15-24(42(4)5)21-13-19-14-22-29(43(6)7)32(48)28(35(40)51)34(50)39(22,54)33(49)26(19)31(47)27(21)30(23)46/h9-12,15,19,22,26,28-29,46,54H,13-14,16-17H2,1-8H3,(H2,40,51)(H,41,45)/t19-,22-,26?,28?,29-,39-/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 4-methoxybenzoate?

[[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 4-methoxybenzoate has a molecular weight of 793.83 g/mol, XLogP of 0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 15 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 4-methoxybenzoate is sourced from PubChem (CID 91495164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).