[(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate

C30H35IN2O9 — CID 91112937

IUPAC[(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate
SMILESCNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2[C@@H](OC(=O)C3CCCCC3)[C@H]3C(C(=O)c4c(O)ccc(I)c4[C@@H]3C)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C30H35IN2O9/c1-12-16-14(31)10-11-15(34)18(16)23(35)19-17(12)25(42-29(40)13-8-6-5-7-9-13)21-22(33(3)4)24(36)20(28(39)32-2)27(38)30(21,41)26(19)37/h10-13,17,19-22,25,34,41H,5-9H2,1-4H3,(H,32,39)/t12-,17+,19?,20?,21+,22-,25-,30-/m0/s1
InChIKeyUADFBNJYUOWTMO-OZFKFSGPSA-N
MW694.52 g/mol
LogP1.40
Rot. Bonds4

About [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate

[(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate (PubChem CID 91112937) has the molecular formula C30H35IN2O9 and a molecular weight of 694.52 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate
PubChem CID91112937
Molecular FormulaC30H35IN2O9
Molecular Weight694.52 g/mol
Exact Mass694.14
IUPAC Name[(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate
SMILESCNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2[C@@H](OC(=O)C3CCCCC3)[C@H]3C(C(=O)c4c(O)ccc(I)c4[C@@H]3C)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C30H35IN2O9/c1-12-16-14(31)10-11-15(34)18(16)23(35)19-17(12)25(42-29(40)13-8-6-5-7-9-13)21-22(33(3)4)24(36)20(28(39)32-2)27(38)30(21,41)26(19)37/h10-13,17,19-22,25,34,41H,5-9H2,1-4H3,(H,32,39)/t12-,17+,19?,20?,21+,22-,25-,30-/m0/s1
InChIKeyUADFBNJYUOWTMO-OZFKFSGPSA-N
XLogP1.40
TPSA167.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.52
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate with MolForge

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Related Compounds

[2-carbamoyl-6-(cyclopentyloxymethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate
CID 123184900
[(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate
CID 90703556
(4R,4aS,5R,5aS,6S,12aR)-7-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91511859
(4S,4aS,5R,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-5-methoxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123891965
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10140072
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-formamido-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91595049
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 90734685
[(4R,4aS,5R,5aS,6S,12aR)-9-tert-butyl-2-(cyclopentylmethylcarbamoyl)-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90697549
6-(2-cyclopentyl-2-oxoethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123173061
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
[(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90727927
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate?
The IUPAC name of [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate (CID 91112937) is [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate?
The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate is CNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2[C@@H](OC(=O)C3CCCCC3)[C@H]3C(C(=O)c4c(O)ccc(I)c4[C@@H]3C)C(=O)[C@]2(O)C1=O.
What is the InChIKey of [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate?
The InChIKey is UADFBNJYUOWTMO-OZFKFSGPSA-N. The full InChI is InChI=1S/C30H35IN2O9/c1-12-16-14(31)10-11-15(34)18(16)23(35)19-17(12)25(42-29(40)13-8-6-5-7-9-13)21-22(33(3)4)24(36)20(28(39)32-2)27(38)30(21,41)26(19)37/h10-13,17,19-22,25,34,41H,5-9H2,1-4H3,(H,32,39)/t12-,17+,19?,20?,21+,22-,25-,30-/m0/s1.
What are the key properties of [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate?
[(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate has a molecular weight of 694.52 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate is sourced from PubChem (CID 91112937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).