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

C42H46N2O9 — CID 91271598

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]-4-ethylphenyl]methylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NCc1ccc(CC)c(-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/C42H46N2O9/c1-5-24-13-12-23(20-44-30(41(51)53-6-2)17-22-10-8-7-9-11-22)16-27(24)26-14-15-31(45)34-28(26)18-25-19-29-32(21(3)4)36(46)35(40(43)50)39(49)42(29,52)38(48)33(25)37(34)47/h7-16,21,25,29-30,32-33,35,44-45,52H,5-6,17-20H2,1-4H3,(H2,43,50)/t25-,29-,30?,32-,33?,35?,42-/m0/s1
InChIKeyGOJVAFMTURNAMJ-PUOCRBEDSA-N
MW722.84 g/mol
LogP3.70
Rot. Bonds11

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]-4-ethylphenyl]methylamino]-3-phenylpropanoate

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 (PubChem CID 91271598) has the molecular formula C42H46N2O9 and a molecular weight of 722.84 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]-4-ethylphenyl]methylamino]-3-phenylpropanoate.

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]-4-ethylphenyl]methylamino]-3-phenylpropanoate
PubChem CID91271598
Molecular FormulaC42H46N2O9
Molecular Weight722.84 g/mol
Exact Mass722.32
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]-4-ethylphenyl]methylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NCc1ccc(CC)c(-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/C42H46N2O9/c1-5-24-13-12-23(20-44-30(41(51)53-6-2)17-22-10-8-7-9-11-22)16-27(24)26-14-15-31(45)34-28(26)18-25-19-29-32(21(3)4)36(46)35(40(43)50)39(49)42(29,52)38(48)33(25)37(34)47/h7-16,21,25,29-30,32-33,35,44-45,52H,5-6,17-20H2,1-4H3,(H2,43,50)/t25-,29-,30?,32-,33?,35?,42-/m0/s1
InChIKeyGOJVAFMTURNAMJ-PUOCRBEDSA-N
XLogP3.70
TPSA190.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.84
LogP ≤ 53.70
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]-4-ethylphenyl]methylamino]-3-phenylpropanoate 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
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
(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-(2-cyclohexylethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91497178
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91578853
(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91325356
ethyl 2-[[3-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a,9-trihydroxy-5,6,7-trioxo-5a,8,9,10,10a,11,11a,12-octahydrotetracen-1-yl]-4-methoxyphenyl]methylamino]-3-methylbutanoate
CID 91416261
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90834549
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)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91214408
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91252202
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90894220

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]-4-ethylphenyl]methylamino]-3-phenylpropanoate?
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]-4-ethylphenyl]methylamino]-3-phenylpropanoate (CID 91271598) 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]-4-ethylphenyl]methylamino]-3-phenylpropanoate.
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]-4-ethylphenyl]methylamino]-3-phenylpropanoate?
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]-4-ethylphenyl]methylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NCc1ccc(CC)c(-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]-4-ethylphenyl]methylamino]-3-phenylpropanoate?
The InChIKey is GOJVAFMTURNAMJ-PUOCRBEDSA-N. The full InChI is InChI=1S/C42H46N2O9/c1-5-24-13-12-23(20-44-30(41(51)53-6-2)17-22-10-8-7-9-11-22)16-27(24)26-14-15-31(45)34-28(26)18-25-19-29-32(21(3)4)36(46)35(40(43)50)39(49)42(29,52)38(48)33(25)37(34)47/h7-16,21,25,29-30,32-33,35,44-45,52H,5-6,17-20H2,1-4H3,(H2,43,50)/t25-,29-,30?,32-,33?,35?,42-/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]-4-ethylphenyl]methylamino]-3-phenylpropanoate?
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 has a molecular weight of 722.84 g/mol, XLogP of 3.70, 11 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]-4-ethylphenyl]methylamino]-3-phenylpropanoate is sourced from PubChem (CID 91271598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).