[[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]-propylcarbamoyl]oxymethyl 4-methoxybenzoate

C38H45N5O13 — CID 91271371

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]-propylcarbamoyl]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]-propylcarbamoyl]oxymethyl 4-methoxybenzoate (PubChem CID 91271371) has the molecular formula C38H45N5O13 and a molecular weight of 779.80 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]-propylcarbamoyl]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]-propylcarbamoyl]oxymethyl 4-methoxybenzoate
• PubChem CID: 91271371
• Molecular Formula: C38H45N5O13
• Molecular Weight: 779.80 g/mol
• Exact Mass: 779.30
• 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]-propylcarbamoyl]oxymethyl 4-methoxybenzoate
• SMILES: CCCN(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(=O)OCOC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C38H45N5O13/c1-7-12-43(37(52)56-17-55-36(51)18-8-10-20(54-6)11-9-18)16-25(44)40-23-15-24(41(2)3)21-13-19-14-22-29(42(4)5)32(47)28(35(39)50)34(49)38(22,53)33(48)26(19)31(46)27(21)30(23)45/h8-11,15,19,22,26,28-29,45,53H,7,12-14,16-17H2,1-6H3,(H2,39,50)(H,40,44)/t19-,22-,26?,28?,29-,38-/m0/s1
• InChIKey: NEGQADJXKYMNEW-PUAHAMQQSA-N
• XLogP: 0.54
• TPSA: 252.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.80
LogP ≤ 5	0.54
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]-propylcarbamoyl]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]-propylcarbamoyl]oxymethyl 4-methoxybenzoate (CID 91271371) 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]-propylcarbamoyl]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]-propylcarbamoyl]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]-propylcarbamoyl]oxymethyl 4-methoxybenzoate is CCCN(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(=O)OCOC(=O)c1ccc(OC)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]-propylcarbamoyl]oxymethyl 4-methoxybenzoate?

The InChIKey is NEGQADJXKYMNEW-PUAHAMQQSA-N. The full InChI is InChI=1S/C38H45N5O13/c1-7-12-43(37(52)56-17-55-36(51)18-8-10-20(54-6)11-9-18)16-25(44)40-23-15-24(41(2)3)21-13-19-14-22-29(42(4)5)32(47)28(35(39)50)34(49)38(22,53)33(48)26(19)31(46)27(21)30(23)45/h8-11,15,19,22,26,28-29,45,53H,7,12-14,16-17H2,1-6H3,(H2,39,50)(H,40,44)/t19-,22-,26?,28?,29-,38-/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]-propylcarbamoyl]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]-propylcarbamoyl]oxymethyl 4-methoxybenzoate has a molecular weight of 779.80 g/mol, XLogP of 0.54, 12 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]-propylcarbamoyl]oxymethyl 4-methoxybenzoate is sourced from PubChem (CID 91271371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).