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

C33H34N2O10 — CID 91085032

IUPACethyl 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
SMILESCCOC(=O)CNC(=O)c1cccc(-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)c1
InChIInChI=1S/C33H34N2O10/c1-4-45-22(37)13-35-32(43)16-7-5-6-15(10-16)18-8-9-21(36)25-19(18)11-17-12-20-23(14(2)3)27(38)26(31(34)42)30(41)33(20,44)29(40)24(17)28(25)39/h5-10,14,17,20,23-24,26,36,44H,4,11-13H2,1-3H3,(H2,34,42)(H,35,43)/t17-,20-,23-,24?,26?,33-/m0/s1
InChIKeyCLTKSSMBDLHAQC-BVENJDOYSA-N
MW618.64 g/mol
LogP1.17
Rot. Bonds7

About 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

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 (PubChem CID 91085032) has the molecular formula C33H34N2O10 and a molecular weight of 618.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID91085032
Molecular FormulaC33H34N2O10
Molecular Weight618.64 g/mol
Exact Mass618.22
IUPAC Nameethyl 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
SMILESCCOC(=O)CNC(=O)c1cccc(-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)c1
InChIInChI=1S/C33H34N2O10/c1-4-45-22(37)13-35-32(43)16-7-5-6-15(10-16)18-8-9-21(36)25-19(18)11-17-12-20-23(14(2)3)27(38)26(31(34)42)30(41)33(20,44)29(40)24(17)28(25)39/h5-10,14,17,20,23-24,26,36,44H,4,11-13H2,1-3H3,(H2,34,42)(H,35,43)/t17-,20-,23-,24?,26?,33-/m0/s1
InChIKeyCLTKSSMBDLHAQC-BVENJDOYSA-N
XLogP1.17
TPSA207.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
(4S,4aS,5aR,12aS)-7-(1,3-benzodioxol-5-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91387170
(4S,4aS,5aR,12aS)-7-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90854886
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
(4S,4aS,5aR,12aS)-7-[4-[(2-cyclohexylacetyl)amino]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90926274
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90999071
(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-[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
methyl 1-[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]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 90991640
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90913245
(4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91513683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNC(=O)c1cccc(-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)c1.
What is the InChIKey of 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?
The InChIKey is CLTKSSMBDLHAQC-BVENJDOYSA-N. The full InChI is InChI=1S/C33H34N2O10/c1-4-45-22(37)13-35-32(43)16-7-5-6-15(10-16)18-8-9-21(36)25-19(18)11-17-12-20-23(14(2)3)27(38)26(31(34)42)30(41)33(20,44)29(40)24(17)28(25)39/h5-10,14,17,20,23-24,26,36,44H,4,11-13H2,1-3H3,(H2,34,42)(H,35,43)/t17-,20-,23-,24?,26?,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 618.64 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91085032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).