3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid

C28H32N2O11S — CID 137476331

IUPAC3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid
SMILESCCCSC[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)CC(=O)O)[C@H]21
InChIInChI=1S/C28H32N2O11S/c1-4-8-42-10-12-11-6-5-7-13(31)16(11)22(35)18-17(12)24(41-15(34)9-14(32)33)20-21(30(2)3)23(36)19(27(29)39)26(38)28(20,40)25(18)37/h5-7,12,17,20-21,24,31,35,38,40H,4,8-10H2,1-3H3,(H2,29,39)(H,32,33)/t12-,17+,20-,21-,24-,28+/m1/s1
InChIKeyVHWSZVKHENZAPV-NCMSBNTJSA-N
MW604.63 g/mol
LogP0.64
Rot. Bonds9

About 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid

3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid (PubChem CID 137476331) has the molecular formula C28H32N2O11S and a molecular weight of 604.63 g/mol. Its IUPAC name is 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid
PubChem CID137476331
Molecular FormulaC28H32N2O11S
Molecular Weight604.63 g/mol
Exact Mass604.17
IUPAC Name3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid
SMILESCCCSC[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)CC(=O)O)[C@H]21
InChIInChI=1S/C28H32N2O11S/c1-4-8-42-10-12-11-6-5-7-13(31)16(11)22(35)18-17(12)24(41-15(34)9-14(32)33)20-21(30(2)3)23(36)19(27(29)39)26(38)28(20,40)25(18)37/h5-7,12,17,20-21,24,31,35,38,40H,4,8-10H2,1-3H3,(H2,29,39)(H,32,33)/t12-,17+,20-,21-,24-,28+/m1/s1
InChIKeyVHWSZVKHENZAPV-NCMSBNTJSA-N
XLogP0.64
TPSA224.99 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid
CID 118504972
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691814
[(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 69473613
[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
[(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
(4S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146028192
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54721385
[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,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate
CID 54686924
[(4S,4aS,5R,5aS,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] N-phenylcarbamate
CID 137475969
[(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
[(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate
CID 140958610

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid (CID 137476331) is 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid is CCCSC[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)CC(=O)O)[C@H]21.
What is the InChIKey of 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid?
The InChIKey is VHWSZVKHENZAPV-NCMSBNTJSA-N. The full InChI is InChI=1S/C28H32N2O11S/c1-4-8-42-10-12-11-6-5-7-13(31)16(11)22(35)18-17(12)24(41-15(34)9-14(32)33)20-21(30(2)3)23(36)19(27(29)39)26(38)28(20,40)25(18)37/h5-7,12,17,20-21,24,31,35,38,40H,4,8-10H2,1-3H3,(H2,29,39)(H,32,33)/t12-,17+,20-,21-,24-,28+/m1/s1.
What are the key properties of 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid?
3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid has a molecular weight of 604.63 g/mol, XLogP of 0.64, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 137476331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).