[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate

C34H45N5O12 — CID 54683237

About [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate

[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate (PubChem CID 54683237) has the molecular formula C34H45N5O12 and a molecular weight of 715.76 g/mol. Its IUPAC name is [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate.

Molecular Properties

• Compound Name: [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate
• PubChem CID: 54683237
• Molecular Formula: C34H45N5O12
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.31
• IUPAC Name: [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate
• SMILES: CCC(=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/C34H45N5O12/c1-9-21(41)50-14-51-32(48)39(33(2,3)4)13-20(40)36-18-12-19(37(5)6)16-10-15-11-17-25(38(7)8)28(44)24(31(35)47)30(46)34(17,49)29(45)22(15)27(43)23(16)26(18)42/h12,15,17,25,42-43,46,49H,9-11,13-14H2,1-8H3,(H2,35,47)(H,36,40)/t15-,17-,25-,34-/m0/s1
• InChIKey: LLPJAIVPNOUNSF-KVCPYELTSA-N
• XLogP: 1.12
• TPSA: 249.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate?

The IUPAC name of [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate (CID 54683237) is [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate.

What is the SMILES notation for [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate?

The canonical SMILES for [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate is CCC(=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,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate?

The InChIKey is LLPJAIVPNOUNSF-KVCPYELTSA-N. The full InChI is InChI=1S/C34H45N5O12/c1-9-21(41)50-14-51-32(48)39(33(2,3)4)13-20(40)36-18-12-19(37(5)6)16-10-15-11-17-25(38(7)8)28(44)24(31(35)47)30(46)34(17,49)29(45)22(15)27(43)23(16)26(18)42/h12,15,17,25,42-43,46,49H,9-11,13-14H2,1-8H3,(H2,35,47)(H,36,40)/t15-,17-,25-,34-/m0/s1.

What are the key properties of [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate?

[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate has a molecular weight of 715.76 g/mol, XLogP of 1.12, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl propanoate is sourced from PubChem (CID 54683237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).