[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

C31H40N2O9S — CID 59978861

IUPAC[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(O)c(C(C)(C)C)cc(CSC)c3[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]12
InChIInChI=1S/C31H40N2O9S/c1-9-15(34)42-26-17-12(2)16-13(11-43-8)10-14(30(3,4)5)23(35)18(16)24(36)19(17)27(38)31(41)21(26)22(33(6)7)25(37)20(28(31)39)29(32)40/h10,12,17,21-22,26,35-36,39,41H,9,11H2,1-8H3,(H2,32,40)/t12-,17+,21+,22-,26-,31-/m0/s1
InChIKeyVEDGOWIZHVDJEV-GFJLKREBSA-N
MW616.73 g/mol
LogP2.62
Rot. Bonds6

About [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (PubChem CID 59978861) has the molecular formula C31H40N2O9S and a molecular weight of 616.73 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

Molecular Properties

Compound Name[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
PubChem CID59978861
Molecular FormulaC31H40N2O9S
Molecular Weight616.73 g/mol
Exact Mass616.25
IUPAC Name[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(O)c(C(C)(C)C)cc(CSC)c3[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]12
InChIInChI=1S/C31H40N2O9S/c1-9-15(34)42-26-17-12(2)16-13(11-43-8)10-14(30(3,4)5)23(35)18(16)24(36)19(17)27(38)31(41)21(26)22(33(6)7)25(37)20(28(31)39)29(32)40/h10,12,17,21-22,26,35-36,39,41H,9,11H2,1-8H3,(H2,32,40)/t12-,17+,21+,22-,26-,31-/m0/s1
InChIKeyVEDGOWIZHVDJEV-GFJLKREBSA-N
XLogP2.62
TPSA187.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate with MolForge

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Related Compounds

[(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58461288
[2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 72658136
[(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54686910
(4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475339
[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54741288
(12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722046
(4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475902
[(4S,6R,12aR)-2-carbamoyl-9-(3-chloro-2-methylpropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54708842
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54744046
[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate
CID 54719052
[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
4-(dimethylamino)-7,9-difluoro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118505012

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?
The IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (CID 59978861) is [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.
What is the SMILES notation for [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?
The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is CCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(O)c(C(C)(C)C)cc(CSC)c3[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]12.
What is the InChIKey of [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?
The InChIKey is VEDGOWIZHVDJEV-GFJLKREBSA-N. The full InChI is InChI=1S/C31H40N2O9S/c1-9-15(34)42-26-17-12(2)16-13(11-43-8)10-14(30(3,4)5)23(35)18(16)24(36)19(17)27(38)31(41)21(26)22(33(6)7)25(37)20(28(31)39)29(32)40/h10,12,17,21-22,26,35-36,39,41H,9,11H2,1-8H3,(H2,32,40)/t12-,17+,21+,22-,26-,31-/m0/s1.
What are the key properties of [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?
[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate has a molecular weight of 616.73 g/mol, XLogP of 2.62, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is sourced from PubChem (CID 59978861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).