3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride

C31H31FN2O9 — CID 91131953

IUPAC3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride
SMILESCOc1ccc(C(=O)F)cc1-c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C31H31FN2O9/c1-29-11-16-14(15-10-13(27(32)40)6-9-18(15)43-5)7-8-17(35)19(16)22(36)21(29)26(39)31(42)25(38)20(28(33)41)23(37)24(34(3)4)30(31,2)12-29/h6-10,20-21,24,35,42H,11-12H2,1-5H3,(H2,33,41)/t20?,21?,24-,29+,30+,31-/m1/s1
InChIKeyGYTKWITUWFKZLI-JZLLZMORSA-N
MW594.59 g/mol
LogP1.43
Rot. Bonds5

About 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride

3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride (PubChem CID 91131953) has the molecular formula C31H31FN2O9 and a molecular weight of 594.59 g/mol. Its IUPAC name is 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride.

Molecular Properties

Compound Name3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride
PubChem CID91131953
Molecular FormulaC31H31FN2O9
Molecular Weight594.59 g/mol
Exact Mass594.20
IUPAC Name3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride
SMILESCOc1ccc(C(=O)F)cc1-c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C31H31FN2O9/c1-29-11-16-14(15-10-13(27(32)40)6-9-18(15)43-5)7-8-17(35)19(16)22(36)21(29)26(39)31(42)25(38)20(28(33)41)23(37)24(34(3)4)30(31,2)12-29/h6-10,20-21,24,35,42H,11-12H2,1-5H3,(H2,33,41)/t20?,21?,24-,29+,30+,31-/m1/s1
InChIKeyGYTKWITUWFKZLI-JZLLZMORSA-N
XLogP1.43
TPSA181.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.59
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride with MolForge

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Related Compounds

(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methanesulfonamido)prop-1-ynyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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2-[(6aS,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-2-aminoacetic acid
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(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-9-[(4-propan-2-ylphenyl)methylamino]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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CID 91586828
2,2,2-trichloroethyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate
CID 91060009

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride?
The IUPAC name of 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride (CID 91131953) is 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride.
What is the SMILES notation for 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride?
The canonical SMILES for 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride is COc1ccc(C(=O)F)cc1-c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride?
The InChIKey is GYTKWITUWFKZLI-JZLLZMORSA-N. The full InChI is InChI=1S/C31H31FN2O9/c1-29-11-16-14(15-10-13(27(32)40)6-9-18(15)43-5)7-8-17(35)19(16)22(36)21(29)26(39)31(42)25(38)20(28(33)41)23(37)24(34(3)4)30(31,2)12-29/h6-10,20-21,24,35,42H,11-12H2,1-5H3,(H2,33,41)/t20?,21?,24-,29+,30+,31-/m1/s1.
What are the key properties of 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride?
3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride has a molecular weight of 594.59 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride is sourced from PubChem (CID 91131953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).