[[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 heptanoate

C38H53N5O12 — CID 91531098

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 heptanoate

[[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 heptanoate (PubChem CID 91531098) has the molecular formula C38H53N5O12 and a molecular weight of 771.86 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 heptanoate.

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 heptanoate
• PubChem CID: 91531098
• Molecular Formula: C38H53N5O12
• Molecular Weight: 771.86 g/mol
• Exact Mass: 771.37
• 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 heptanoate
• SMILES: CCCCCCC(=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/C38H53N5O12/c1-9-10-11-12-13-25(45)54-18-55-36(52)43(37(2,3)4)17-24(44)40-22-16-23(41(5)6)20-14-19-15-21-29(42(7)8)32(48)28(35(39)51)34(50)38(21,53)33(49)26(19)31(47)27(20)30(22)46/h16,19,21,26,28-29,46,53H,9-15,17-18H2,1-8H3,(H2,39,51)(H,40,44)/t19-,21-,26?,28?,29-,38-/m0/s1
• InChIKey: QKAJVBYRXHZNRF-SQRGDSPBSA-N
• XLogP: 1.58
• TPSA: 243.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.86
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 heptanoate?

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 heptanoate (CID 91531098) 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 heptanoate.

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 heptanoate?

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 heptanoate is CCCCCCC(=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 heptanoate?

The InChIKey is QKAJVBYRXHZNRF-SQRGDSPBSA-N. The full InChI is InChI=1S/C38H53N5O12/c1-9-10-11-12-13-25(45)54-18-55-36(52)43(37(2,3)4)17-24(44)40-22-16-23(41(5)6)20-14-19-15-21-29(42(7)8)32(48)28(35(39)51)34(50)38(21,53)33(49)26(19)31(47)27(20)30(22)46/h16,19,21,26,28-29,46,53H,9-15,17-18H2,1-8H3,(H2,39,51)(H,40,44)/t19-,21-,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]-tert-butylcarbamoyl]oxymethyl heptanoate?

[[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 heptanoate has a molecular weight of 771.86 g/mol, XLogP of 1.58, 13 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 heptanoate is sourced from PubChem (CID 91531098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).