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

C36H37N3O9 — CID 91043019

IUPACethyl 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
SMILESCCOC(=O)CNCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12
InChIInChI=1S/C36H37N3O9/c1-4-48-26(41)16-38-15-17-9-10-21(20-8-6-5-7-19(17)20)22-11-12-25(40)28-23(22)13-18-14-24-30(39(2)3)32(43)29(35(37)46)34(45)36(24,47)33(44)27(18)31(28)42/h5-12,18,24,27,29-30,38,40,47H,4,13-16H2,1-3H3,(H2,37,46)/t18-,24-,27?,29?,30-,36-/m0/s1
InChIKeyCAHCYGFDVZKGDQ-OSHZAZEZSA-N
MW655.70 g/mol
LogP1.34
Rot. Bonds8

About 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

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 (PubChem CID 91043019) has the molecular formula C36H37N3O9 and a molecular weight of 655.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID91043019
Molecular FormulaC36H37N3O9
Molecular Weight655.70 g/mol
Exact Mass655.25
IUPAC Nameethyl 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
SMILESCCOC(=O)CNCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12
InChIInChI=1S/C36H37N3O9/c1-4-48-26(41)16-38-15-17-9-10-21(20-8-6-5-7-19(17)20)22-11-12-25(40)28-23(22)13-18-14-24-30(39(2)3)32(43)29(35(37)46)34(45)36(24,47)33(44)27(18)31(28)42/h5-12,18,24,27,29-30,38,40,47H,4,13-16H2,1-3H3,(H2,37,46)/t18-,24-,27?,29?,30-,36-/m0/s1
InChIKeyCAHCYGFDVZKGDQ-OSHZAZEZSA-N
XLogP1.34
TPSA193.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.70
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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-[[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
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91478189
(4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91013137
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123396523
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91397651
(4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(dimethylamino)butylamino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123632153
(4S,4aS,5aR,12aS)-7-[(difluoromethoxyamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436596
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propylaminomethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90846928

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(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-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate?
The InChIKey is CAHCYGFDVZKGDQ-OSHZAZEZSA-N. The full InChI is InChI=1S/C36H37N3O9/c1-4-48-26(41)16-38-15-17-9-10-21(20-8-6-5-7-19(17)20)22-11-12-25(40)28-23(22)13-18-14-24-30(39(2)3)32(43)29(35(37)46)34(45)36(24,47)33(44)27(18)31(28)42/h5-12,18,24,27,29-30,38,40,47H,4,13-16H2,1-3H3,(H2,37,46)/t18-,24-,27?,29?,30-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 655.70 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91043019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).