[(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

C29H35ClN2O9 — CID 54708842

IUPAC[(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
SMILESCCC(=O)OC1C2C(=C(O)c3c(ccc(CC(C)CCl)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C12
InChIInChI=1S/C29H35ClN2O9/c1-6-15(33)41-25-16-12(3)14-8-7-13(9-11(2)10-30)22(34)17(14)23(35)18(16)26(37)29(40)20(25)21(32(4)5)24(36)19(27(29)38)28(31)39/h7-8,11-12,16,20-21,25,34-35,38,40H,6,9-10H2,1-5H3,(H2,31,39)/t11?,12-,16?,20?,21-,25?,29-/m0/s1
InChIKeyGMEYZVDOECKMLE-PPBAHCBWSA-N
MW591.06 g/mol
LogP1.87
Rot. Bonds7

About [(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

[(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 (PubChem CID 54708842) has the molecular formula C29H35ClN2O9 and a molecular weight of 591.06 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54708842
Molecular FormulaC29H35ClN2O9
Molecular Weight591.06 g/mol
Exact Mass590.20
IUPAC Name[(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
SMILESCCC(=O)OC1C2C(=C(O)c3c(ccc(CC(C)CCl)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C12
InChIInChI=1S/C29H35ClN2O9/c1-6-15(33)41-25-16-12(3)14-8-7-13(9-11(2)10-30)22(34)17(14)23(35)18(16)26(37)29(40)20(25)21(32(4)5)24(36)19(27(29)38)28(31)39/h7-8,11-12,16,20-21,25,34-35,38,40H,6,9-10H2,1-5H3,(H2,31,39)/t11?,12-,16?,20?,21-,25?,29-/m0/s1
InChIKeyGMEYZVDOECKMLE-PPBAHCBWSA-N
XLogP1.87
TPSA187.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.06
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[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
[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,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate
CID 59603260
[(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
[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
[(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
[(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
[(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium
CID 140958592
[(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] 3-morpholin-4-ylpropanoate
CID 58632676
[(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,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 159111261
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)OC1C2C(=C(O)c3c(ccc(CC(C)CCl)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C12.
What is the InChIKey of [(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?
The InChIKey is GMEYZVDOECKMLE-PPBAHCBWSA-N. The full InChI is InChI=1S/C29H35ClN2O9/c1-6-15(33)41-25-16-12(3)14-8-7-13(9-11(2)10-30)22(34)17(14)23(35)18(16)26(37)29(40)20(25)21(32(4)5)24(36)19(27(29)38)28(31)39/h7-8,11-12,16,20-21,25,34-35,38,40H,6,9-10H2,1-5H3,(H2,31,39)/t11?,12-,16?,20?,21-,25?,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 591.06 g/mol, XLogP of 1.87, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54708842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).