[[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-heptoxybenzoate

C45H59N5O13 — CID 91317838

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-heptoxybenzoate

[[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-heptoxybenzoate (PubChem CID 91317838) has the molecular formula C45H59N5O13 and a molecular weight of 877.99 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-heptoxybenzoate.

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-heptoxybenzoate
• PubChem CID: 91317838
• Molecular Formula: C45H59N5O13
• Molecular Weight: 877.99 g/mol
• Exact Mass: 877.41
• 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-heptoxybenzoate
• SMILES: CCCCCCCOc1ccc(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/C45H59N5O13/c1-9-10-11-12-13-18-61-26-16-14-24(15-17-26)42(58)62-23-63-43(59)50(44(2,3)4)22-31(51)47-29-21-30(48(5)6)27-19-25-20-28-35(49(7)8)38(54)34(41(46)57)40(56)45(28,60)39(55)32(25)37(53)33(27)36(29)52/h14-17,21,25,28,32,34-35,52,60H,9-13,18-20,22-23H2,1-8H3,(H2,46,57)(H,47,51)/t25-,28-,32?,34?,35-,45-/m0/s1
• InChIKey: MNEMWEXVJCKFOK-ZPKMPPLZSA-N
• XLogP: 3.27
• TPSA: 252.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.99
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptoxybenzoate?

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-heptoxybenzoate (CID 91317838) 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-heptoxybenzoate.

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-heptoxybenzoate?

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-heptoxybenzoate is CCCCCCCOc1ccc(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-heptoxybenzoate?

The InChIKey is MNEMWEXVJCKFOK-ZPKMPPLZSA-N. The full InChI is InChI=1S/C45H59N5O13/c1-9-10-11-12-13-18-61-26-16-14-24(15-17-26)42(58)62-23-63-43(59)50(44(2,3)4)22-31(51)47-29-21-30(48(5)6)27-19-25-20-28-35(49(7)8)38(54)34(41(46)57)40(56)45(28,60)39(55)32(25)37(53)33(27)36(29)52/h14-17,21,25,28,32,34-35,52,60H,9-13,18-20,22-23H2,1-8H3,(H2,46,57)(H,47,51)/t25-,28-,32?,34?,35-,45-/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-heptoxybenzoate?

[[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-heptoxybenzoate has a molecular weight of 877.99 g/mol, XLogP of 3.27, 16 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-heptoxybenzoate is sourced from PubChem (CID 91317838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).