[[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-tert-butylbenzoate

C42H53N5O12 — CID 90894291

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-tert-butylbenzoate

[[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-tert-butylbenzoate (PubChem CID 90894291) has the molecular formula C42H53N5O12 and a molecular weight of 819.91 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-tert-butylbenzoate.

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-tert-butylbenzoate
• PubChem CID: 90894291
• Molecular Formula: C42H53N5O12
• Molecular Weight: 819.91 g/mol
• Exact Mass: 819.37
• 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-tert-butylbenzoate
• SMILES: CN(C)c1cc(NC(=O)CN(C(=O)OCOC(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C42H53N5O12/c1-40(2,3)22-13-11-20(12-14-22)38(55)58-19-59-39(56)47(41(4,5)6)18-27(48)44-25-17-26(45(7)8)23-15-21-16-24-31(46(9)10)34(51)30(37(43)54)36(53)42(24,57)35(52)28(21)33(50)29(23)32(25)49/h11-14,17,21,24,28,30-31,49,57H,15-16,18-19H2,1-10H3,(H2,43,54)(H,44,48)/t21-,24-,28?,30?,31-,42-/m0/s1
• InChIKey: IDVLNOQIVMJMNB-XALMRKLRSA-N
• XLogP: 2.22
• TPSA: 243.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.91
LogP ≤ 5	2.22
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 4-tert-butylbenzoate?

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-tert-butylbenzoate (CID 90894291) 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-tert-butylbenzoate.

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-tert-butylbenzoate?

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-tert-butylbenzoate is CN(C)c1cc(NC(=O)CN(C(=O)OCOC(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

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-tert-butylbenzoate?

The InChIKey is IDVLNOQIVMJMNB-XALMRKLRSA-N. The full InChI is InChI=1S/C42H53N5O12/c1-40(2,3)22-13-11-20(12-14-22)38(55)58-19-59-39(56)47(41(4,5)6)18-27(48)44-25-17-26(45(7)8)23-15-21-16-24-31(46(9)10)34(51)30(37(43)54)36(53)42(24,57)35(52)28(21)33(50)29(23)32(25)49/h11-14,17,21,24,28,30-31,49,57H,15-16,18-19H2,1-10H3,(H2,43,54)(H,44,48)/t21-,24-,28?,30?,31-,42-/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-tert-butylbenzoate?

[[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-tert-butylbenzoate has a molecular weight of 819.91 g/mol, XLogP of 2.22, 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 4-tert-butylbenzoate is sourced from PubChem (CID 90894291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).