ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate

C31H37N5O9 — CID 91085858

IUPACethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(NCc2cc(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)[nH]1
InChIInChI=1S/C31H37N5O9/c1-6-45-30(43)17-7-8-19(34-17)33-12-14-11-18(35(2)3)15-9-13-10-16-23(36(4)5)26(39)22(29(32)42)28(41)31(16,44)27(40)20(13)25(38)21(15)24(14)37/h7-8,11,13,16,20,22-23,33-34,37,44H,6,9-10,12H2,1-5H3,(H2,32,42)/t13-,16-,20?,22?,23-,31-/m0/s1
InChIKeyCYDJJXWNFYARKZ-PYZLXWIJSA-N
MW623.66 g/mol
LogP0.05
Rot. Bonds8

About ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate

ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 91085858) has the molecular formula C31H37N5O9 and a molecular weight of 623.66 g/mol. Its IUPAC name is ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate
PubChem CID91085858
Molecular FormulaC31H37N5O9
Molecular Weight623.66 g/mol
Exact Mass623.26
IUPAC Nameethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(NCc2cc(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)[nH]1
InChIInChI=1S/C31H37N5O9/c1-6-45-30(43)17-7-8-19(34-17)33-12-14-11-18(35(2)3)15-9-13-10-16-23(36(4)5)26(39)22(29(32)42)28(41)31(16,44)27(40)20(13)25(38)21(15)24(14)37/h7-8,11,13,16,20,22-23,33-34,37,44H,6,9-10,12H2,1-5H3,(H2,32,42)/t13-,16-,20?,22?,23-,31-/m0/s1
InChIKeyCYDJJXWNFYARKZ-PYZLXWIJSA-N
XLogP0.05
TPSA212.43 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate (CID 91085858) is ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1ccc(NCc2cc(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)[nH]1.
What is the InChIKey of ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is CYDJJXWNFYARKZ-PYZLXWIJSA-N. The full InChI is InChI=1S/C31H37N5O9/c1-6-45-30(43)17-7-8-19(34-17)33-12-14-11-18(35(2)3)15-9-13-10-16-23(36(4)5)26(39)22(29(32)42)28(41)31(16,44)27(40)20(13)25(38)21(15)24(14)37/h7-8,11,13,16,20,22-23,33-34,37,44H,6,9-10,12H2,1-5H3,(H2,32,42)/t13-,16-,20?,22?,23-,31-/m0/s1.
What are the key properties of ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate?
ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 623.66 g/mol, XLogP of 0.05, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(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]methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 91085858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).