[(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate

C28H34N2O9 — CID 59984304

IUPAC[(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate
SMILESC[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]3[C@H](OC(=O)C3CCCC3)[C@H]21
InChIInChI=1S/C28H34N2O9/c1-11-13-9-6-10-14(31)16(13)21(32)17-15(11)23(39-27(37)12-7-4-5-8-12)19-20(30(2)3)22(33)18(26(29)36)25(35)28(19,38)24(17)34/h6,9-12,15,18-20,22-23,31-33,38H,4-5,7-8H2,1-3H3,(H2,29,36)/t11-,15+,18?,19+,20-,22?,23-,28-/m1/s1
InChIKeyWBRFGBOECNEMCO-RWDGGPCUSA-N
MW542.59 g/mol
LogP0.40
Rot. Bonds4

About [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate

[(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate (PubChem CID 59984304) has the molecular formula C28H34N2O9 and a molecular weight of 542.59 g/mol. Its IUPAC name is [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate
PubChem CID59984304
Molecular FormulaC28H34N2O9
Molecular Weight542.59 g/mol
Exact Mass542.23
IUPAC Name[(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate
SMILESC[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]3[C@H](OC(=O)C3CCCC3)[C@H]21
InChIInChI=1S/C28H34N2O9/c1-11-13-9-6-10-14(31)16(13)21(32)17-15(11)23(39-27(37)12-7-4-5-8-12)19-20(30(2)3)22(33)18(26(29)36)25(35)28(19,38)24(17)34/h6,9-12,15,18-20,22-23,31-33,38H,4-5,7-8H2,1-3H3,(H2,29,36)/t11-,15+,18?,19+,20-,22?,23-,28-/m1/s1
InChIKeyWBRFGBOECNEMCO-RWDGGPCUSA-N
XLogP0.40
TPSA187.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate with MolForge

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Related Compounds

[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] 2-(4-aminophenyl)acetate
CID 126547724
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopentanecarboxylate
CID 59978840
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate
CID 59978843
[(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate
CID 137475735
(4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 59925412
(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 98122311
[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate
CID 54719044
(4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547703
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547650
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184580
[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate
CID 54680935
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate?
The IUPAC name of [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate (CID 59984304) is [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate.
What is the SMILES notation for [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate?
The canonical SMILES for [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate is C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]3[C@H](OC(=O)C3CCCC3)[C@H]21.
What is the InChIKey of [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate?
The InChIKey is WBRFGBOECNEMCO-RWDGGPCUSA-N. The full InChI is InChI=1S/C28H34N2O9/c1-11-13-9-6-10-14(31)16(13)21(32)17-15(11)23(39-27(37)12-7-4-5-8-12)19-20(30(2)3)22(33)18(26(29)36)25(35)28(19,38)24(17)34/h6,9-12,15,18-20,22-23,31-33,38H,4-5,7-8H2,1-3H3,(H2,29,36)/t11-,15+,18?,19+,20-,22?,23-,28-/m1/s1.
What are the key properties of [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate?
[(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate has a molecular weight of 542.59 g/mol, XLogP of 0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate is sourced from PubChem (CID 59984304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).