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

C32H35N3O9 — CID 91485265

IUPACethyl 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
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)cc1
InChIInChI=1S/C32H35N3O9/c1-4-44-22(37)14-34-13-15-5-7-16(8-6-15)18-9-10-21(36)24-19(18)11-17-12-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(17)27(24)38/h5-10,17,20,23,25-26,34,36,43H,4,11-14H2,1-3H3,(H2,33,42)/t17-,20-,23?,25?,26+,32-/m0/s1
InChIKeyZCUKMVURKOJAAO-IGUQLAJGSA-N
MW605.64 g/mol
LogP0.19
Rot. Bonds8

About 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

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 (PubChem CID 91485265) has the molecular formula C32H35N3O9 and a molecular weight of 605.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID91485265
Molecular FormulaC32H35N3O9
Molecular Weight605.64 g/mol
Exact Mass605.24
IUPAC Nameethyl 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
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)cc1
InChIInChI=1S/C32H35N3O9/c1-4-44-22(37)14-34-13-15-5-7-16(8-6-15)18-9-10-21(36)24-19(18)11-17-12-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(17)27(24)38/h5-10,17,20,23,25-26,34,36,43H,4,11-14H2,1-3H3,(H2,33,42)/t17-,20-,23?,25?,26+,32-/m0/s1
InChIKeyZCUKMVURKOJAAO-IGUQLAJGSA-N
XLogP0.19
TPSA193.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 50.19
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,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 with MolForge

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Related Compounds

(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
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
(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
(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
(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-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90896335
methyl 4-[4-[(6aS,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-4-oxobutanoate
CID 123768805
prop-2-enyl N-[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]phenyl]carbamate
CID 91122456
(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
2-fluoroethyl N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 91249252
2-fluoroethyl N-[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]phenyl]carbamate
CID 91437568
2-fluoroethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 123169219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)cc1.
What is the InChIKey of 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?
The InChIKey is ZCUKMVURKOJAAO-IGUQLAJGSA-N. The full InChI is InChI=1S/C32H35N3O9/c1-4-44-22(37)14-34-13-15-5-7-16(8-6-15)18-9-10-21(36)24-19(18)11-17-12-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(17)27(24)38/h5-10,17,20,23,25-26,34,36,43H,4,11-14H2,1-3H3,(H2,33,42)/t17-,20-,23?,25?,26+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.64 g/mol, XLogP of 0.19, 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,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 is sourced from PubChem (CID 91485265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).