ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate

C37H38N2O9 — CID 91093069

IUPACethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12
InChIInChI=1S/C37H38N2O9/c1-4-48-27(41)16-39-15-18-9-10-22(21-8-6-5-7-20(18)21)23-11-12-26(40)30-24(23)13-19-14-25-28(17(2)3)32(42)31(36(38)46)35(45)37(25,47)34(44)29(19)33(30)43/h5-12,17,19,25,28-29,31,39-40,47H,4,13-16H2,1-3H3,(H2,38,46)/t19-,25-,28-,29?,31?,37-/m0/s1
InChIKeyQXWAXONHNJGQRS-BKFZGWECSA-N
MW654.72 g/mol
LogP2.68
Rot. Bonds8

About ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate

ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate (PubChem CID 91093069) has the molecular formula C37H38N2O9 and a molecular weight of 654.72 g/mol. Its IUPAC name is ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate
PubChem CID91093069
Molecular FormulaC37H38N2O9
Molecular Weight654.72 g/mol
Exact Mass654.26
IUPAC Nameethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12
InChIInChI=1S/C37H38N2O9/c1-4-48-27(41)16-39-15-18-9-10-22(21-8-6-5-7-20(18)21)23-11-12-26(40)30-24(23)13-19-14-25-28(17(2)3)32(42)31(36(38)46)35(45)37(25,47)34(44)29(19)33(30)43/h5-12,17,19,25,28-29,31,39-40,47H,4,13-16H2,1-3H3,(H2,38,46)/t19-,25-,28-,29?,31?,37-/m0/s1
InChIKeyQXWAXONHNJGQRS-BKFZGWECSA-N
XLogP2.68
TPSA190.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate with MolForge

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Related Compounds

ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate
CID 91043019
(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90854778
ethyl 2-[[3-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]benzoyl]amino]acetate
CID 91085032
ethyl 2-[[3-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-4-ethylphenyl]methylamino]-3-phenylpropanoate
CID 91271598
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-(2-methylpropyl)naphthalen-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91105859
ethyl 2-[[4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methylamino]acetate
CID 91485265
(4S,4aS,5aR,12aS)-7-[4-[(benzylamino)methyl]cyclopenta-1,3-dien-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91157686
(4S,4aS,5aR,12aS)-7-[(4-benzylcyclohexyl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91004741
(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91187309
(4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91003348
(4S,4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91505574
methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 90820362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate?
The IUPAC name of ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate (CID 91093069) is ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate is CCOC(=O)CNCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12.
What is the InChIKey of ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate?
The InChIKey is QXWAXONHNJGQRS-BKFZGWECSA-N. The full InChI is InChI=1S/C37H38N2O9/c1-4-48-27(41)16-39-15-18-9-10-22(21-8-6-5-7-20(18)21)23-11-12-26(40)30-24(23)13-19-14-25-28(17(2)3)32(42)31(36(38)46)35(45)37(25,47)34(44)29(19)33(30)43/h5-12,17,19,25,28-29,31,39-40,47H,4,13-16H2,1-3H3,(H2,38,46)/t19-,25-,28-,29?,31?,37-/m0/s1.
What are the key properties of ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate?
ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate has a molecular weight of 654.72 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate is sourced from PubChem (CID 91093069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).